2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one

C34H55Cl2NO2 — CID 143775959

IUPAC2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one
SMILESCC.CC(C)=O.CCCC(C)(C(=O)N[C@@H](CC)c1ccccc1)c1ccc(Cl)c(Cl)c1.CCCC(C)CCC
InChIInChI=1S/C21H25Cl2NO.C8H18.C3H6O.C2H6/c1-4-13-21(3,16-11-12-17(22)18(23)14-16)20(25)24-19(5-2)15-9-7-6-8-10-15;1-4-6-8(3)7-5-2;1-3(2)4;1-2/h6-12,14,19H,4-5,13H2,1-3H3,(H,24,25);8H,4-7H2,1-3H3;1-2H3;1-2H3/t19-,21?;;;/m0.../s1
InChIKeyMTSTWYVWQMOFDB-UQEFGAFHSA-N
MW580.73 g/mol
LogP11.16
Rot. Bonds11

About 2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one

2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one (PubChem CID 143775959) has the molecular formula C34H55Cl2NO2 and a molecular weight of 580.73 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one
PubChem CID143775959
Molecular FormulaC34H55Cl2NO2
Molecular Weight580.73 g/mol
Exact Mass579.36
IUPAC Name2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one
SMILESCC.CC(C)=O.CCCC(C)(C(=O)N[C@@H](CC)c1ccccc1)c1ccc(Cl)c(Cl)c1.CCCC(C)CCC
InChIInChI=1S/C21H25Cl2NO.C8H18.C3H6O.C2H6/c1-4-13-21(3,16-11-12-17(22)18(23)14-16)20(25)24-19(5-2)15-9-7-6-8-10-15;1-4-6-8(3)7-5-2;1-3(2)4;1-2/h6-12,14,19H,4-5,13H2,1-3H3,(H,24,25);8H,4-7H2,1-3H3;1-2H3;1-2H3/t19-,21?;;;/m0.../s1
InChIKeyMTSTWYVWQMOFDB-UQEFGAFHSA-N
XLogP11.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 511.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chloro-3-methylphenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;1-heptan-4-ylpyrrolidin-2-one
CID 143776051
N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide
CID 143775970
4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide
CID 74433427
(2R)-2-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)-2-methylpentyl]amino]ethanol;methylcyclopropane;4-methylheptane;propan-2-one
CID 143776054
N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide;N-heptan-4-yl-N-(2-methoxyethyl)acetamide
CID 143775969
(2R)-2-(4-chloro-3-methylphenyl)-2-methyl-6-[4-[(2-oxocyclohexyl)methyl]cyclohexyl]-N-[(1R)-1-phenylpropyl]hexanamide
CID 143776060
2-(aminomethyl)-N-(1-phenylpropyl)-2-propylpentanamide
CID 62305900
2-chloro-N-(1-phenylpropyl)pentanamide
CID 165438595
(2R)-N-[(1S)-2-hydroxy-1-phenylethyl]-2,5,5-trimethyl-2-phenylhexanamide
CID 25259507
2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpentanamide
CID 143776014
2,2,3,3-tetrafluoro-N-(1-phenylpropyl)propanamide
CID 113250858
2,2-dimethyl-N-(1-phenylpropylcarbamothioyl)propanamide
CID 43911866

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one (CID 143775959) is 2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one is CC.CC(C)=O.CCCC(C)(C(=O)N[C@@H](CC)c1ccccc1)c1ccc(Cl)c(Cl)c1.CCCC(C)CCC.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one?
The InChIKey is MTSTWYVWQMOFDB-UQEFGAFHSA-N. The full InChI is InChI=1S/C21H25Cl2NO.C8H18.C3H6O.C2H6/c1-4-13-21(3,16-11-12-17(22)18(23)14-16)20(25)24-19(5-2)15-9-7-6-8-10-15;1-4-6-8(3)7-5-2;1-3(2)4;1-2/h6-12,14,19H,4-5,13H2,1-3H3,(H,24,25);8H,4-7H2,1-3H3;1-2H3;1-2H3/t19-,21?;;;/m0.../s1.
What are the key properties of 2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one?
2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one has a molecular weight of 580.73 g/mol, XLogP of 11.16, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one is sourced from PubChem (CID 143775959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).