1-[1-(4-chlorophenyl)-4-[(dimethylamino)methyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)prop-1-ynyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C85H100Cl3N3O6 — CID 159779425

IUPAC1-[1-(4-chlorophenyl)-4-[(dimethylamino)methyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)prop-1-ynyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)C(OC(C)(C)C)c1c(C)c(C#CCN(C)C)c2ccccc2c1-c1ccc(Cl)cc1.CC(=O)C(OC(C)(C)C)c1c(C)c(CCCN(C)C)c2ccccc2c1-c1ccc(Cl)cc1.CC(=O)C(OC(C)(C)C)c1c(C)c(CN(C)C)c2ccccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H36ClNO2.C29H32ClNO2.C27H32ClNO2/c2*1-19-23(13-10-18-31(6)7)24-11-8-9-12-25(24)27(21-14-16-22(30)17-15-21)26(19)28(20(2)32)33-29(3,4)5;1-17-23(16-29(6)7)21-10-8-9-11-22(21)25(19-12-14-20(28)15-13-19)24(17)26(18(2)30)31-27(3,4)5/h8-9,11-12,14-17,28H,10,13,18H2,1-7H3;8-9,11-12,14-17,28H,18H2,1-7H3;8-15,26H,16H2,1-7H3
InChIKeyNHDZUHZFQMVYHG-UHFFFAOYSA-N
MW1366.11 g/mol
LogP21.21
Rot. Bonds19

About 1-[1-(4-chlorophenyl)-4-[(dimethylamino)methyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)prop-1-ynyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

1-[1-(4-chlorophenyl)-4-[(dimethylamino)methyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)prop-1-ynyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 159779425) has the molecular formula C85H100Cl3N3O6 and a molecular weight of 1366.11 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-4-[(dimethylamino)methyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)prop-1-ynyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-4-[(dimethylamino)methyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)prop-1-ynyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID159779425
Molecular FormulaC85H100Cl3N3O6
Molecular Weight1366.11 g/mol
Exact Mass1363.67
IUPAC Name1-[1-(4-chlorophenyl)-4-[(dimethylamino)methyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)prop-1-ynyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)C(OC(C)(C)C)c1c(C)c(C#CCN(C)C)c2ccccc2c1-c1ccc(Cl)cc1.CC(=O)C(OC(C)(C)C)c1c(C)c(CCCN(C)C)c2ccccc2c1-c1ccc(Cl)cc1.CC(=O)C(OC(C)(C)C)c1c(C)c(CN(C)C)c2ccccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H36ClNO2.C29H32ClNO2.C27H32ClNO2/c2*1-19-23(13-10-18-31(6)7)24-11-8-9-12-25(24)27(21-14-16-22(30)17-15-21)26(19)28(20(2)32)33-29(3,4)5;1-17-23(16-29(6)7)21-10-8-9-11-22(21)25(19-12-14-20(28)15-13-19)24(17)26(18(2)30)31-27(3,4)5/h8-9,11-12,14-17,28H,10,13,18H2,1-7H3;8-9,11-12,14-17,28H,18H2,1-7H3;8-15,26H,16H2,1-7H3
InChIKeyNHDZUHZFQMVYHG-UHFFFAOYSA-N
XLogP21.21
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001366.11
LogP ≤ 521.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[1-(4-chlorophenyl)-4-[(dimethylamino)methyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)prop-1-ynyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one with MolForge

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Related Compounds

2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126324
ethyl 2-[1-(4-chlorophenyl)-5-methoxy-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 67126266
(3S)-3-[(10R)-5-(4-chlorophenyl)-9-[2-(dimethylamino)ethyl]-2,7,10-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol
CID 158763409
2-[1-(4-chlorophenyl)-3-methyl-4-(morpholin-4-ylmethyl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[1-(4-chlorophenyl)-4-formyl-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 158718663
2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-(morpholin-4-ylmethyl)naphthalen-2-yl]acetic acid
CID 174680692
2-[10-[3-(dimethylamino)propyl]anthracen-9-yl]ethyl acetate
CID 1201739
(1S)-1-[1-(4-chlorophenyl)-3-methyl-7-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 118027109
2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]acetic acid
CID 174693003
2-[1-(4-chlorophenyl)-7-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126154
(1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-pyrimidin-2-yl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 158763407
1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 90380129
N,N-dimethyl-3-(10-methylanthracen-9-yl)propan-1-amine
CID 170865143

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-4-[(dimethylamino)methyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)prop-1-ynyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of 1-[1-(4-chlorophenyl)-4-[(dimethylamino)methyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)prop-1-ynyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 159779425) is 1-[1-(4-chlorophenyl)-4-[(dimethylamino)methyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)prop-1-ynyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-4-[(dimethylamino)methyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)prop-1-ynyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for 1-[1-(4-chlorophenyl)-4-[(dimethylamino)methyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)prop-1-ynyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)C(OC(C)(C)C)c1c(C)c(C#CCN(C)C)c2ccccc2c1-c1ccc(Cl)cc1.CC(=O)C(OC(C)(C)C)c1c(C)c(CCCN(C)C)c2ccccc2c1-c1ccc(Cl)cc1.CC(=O)C(OC(C)(C)C)c1c(C)c(CN(C)C)c2ccccc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-4-[(dimethylamino)methyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)prop-1-ynyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is NHDZUHZFQMVYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClNO2.C29H32ClNO2.C27H32ClNO2/c2*1-19-23(13-10-18-31(6)7)24-11-8-9-12-25(24)27(21-14-16-22(30)17-15-21)26(19)28(20(2)32)33-29(3,4)5;1-17-23(16-29(6)7)21-10-8-9-11-22(21)25(19-12-14-20(28)15-13-19)24(17)26(18(2)30)31-27(3,4)5/h8-9,11-12,14-17,28H,10,13,18H2,1-7H3;8-9,11-12,14-17,28H,18H2,1-7H3;8-15,26H,16H2,1-7H3.
What are the key properties of 1-[1-(4-chlorophenyl)-4-[(dimethylamino)methyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)prop-1-ynyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
1-[1-(4-chlorophenyl)-4-[(dimethylamino)methyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)prop-1-ynyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 1366.11 g/mol, XLogP of 21.21, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-4-[(dimethylamino)methyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)prop-1-ynyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 159779425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).