dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]azanium;oxane

C32H41N2O2+ — CID 143078267

IUPACdimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]azanium;oxane
SMILESC1CCOCC1.Cc1ccc(-c2ccc3c(c2)CC(C(=O)Nc2ccc(C[NH+](C)C)cc2)CC3)cc1
InChIInChI=1S/C27H30N2O.C5H10O/c1-19-4-8-21(9-5-19)23-12-10-22-11-13-24(17-25(22)16-23)27(30)28-26-14-6-20(7-15-26)18-29(2)3;1-2-4-6-5-3-1/h4-10,12,14-16,24H,11,13,17-18H2,1-3H3,(H,28,30);1-5H2/p+1
InChIKeyXATZXVPONYWDBE-UHFFFAOYSA-O
MW485.69 g/mol
LogP5.24
Rot. Bonds5

About dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]azanium;oxane

dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]azanium;oxane (PubChem CID 143078267) has the molecular formula C32H41N2O2+ and a molecular weight of 485.69 g/mol. Its IUPAC name is dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]azanium;oxane.

Molecular Properties

Compound Namedimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]azanium;oxane
PubChem CID143078267
Molecular FormulaC32H41N2O2+
Molecular Weight485.69 g/mol
Exact Mass485.32
IUPAC Namedimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]azanium;oxane
SMILESC1CCOCC1.Cc1ccc(-c2ccc3c(c2)CC(C(=O)Nc2ccc(C[NH+](C)C)cc2)CC3)cc1
InChIInChI=1S/C27H30N2O.C5H10O/c1-19-4-8-21(9-5-19)23-12-10-22-11-13-24(17-25(22)16-23)27(30)28-26-14-6-20(7-15-26)18-29(2)3;1-2-4-6-5-3-1/h4-10,12,14-16,24H,11,13,17-18H2,1-3H3,(H,28,30);1-5H2/p+1
InChIKeyXATZXVPONYWDBE-UHFFFAOYSA-O
XLogP5.24
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.69
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]azanium;oxane with MolForge

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Related Compounds

N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide
CID 147705889
7-[3-(cyclopropanecarbonylamino)phenyl]-N-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 56601360
1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium;chloride
CID 159202032
(5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide
CID 142820571
N-[4-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]phenyl]cyclopropanecarboxamide
CID 34431377
N-(4-hydroxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107126922
4-N-(4-methylphenyl)-1-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148158
(3S,5R)-5-N-(2,3-dihydro-1H-inden-5-yl)-3-N-[(4-methylphenyl)methyl]piperidine-3,5-dicarboxamide
CID 56852887
N-(1,2,3,4-tetrahydroisoquinolin-7-yl)oxane-4-carboxamide
CID 63901725
N-[4-(cyclopropanecarbonylamino)phenyl]oxane-4-carboxamide
CID 30179617
ethane;1-(7-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone
CID 142131877
7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide
CID 87795994

Frequently Asked Questions

What is the IUPAC name of dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]azanium;oxane?
The IUPAC name of dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]azanium;oxane (CID 143078267) is dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]azanium;oxane.
What is the SMILES notation for dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]azanium;oxane?
The canonical SMILES for dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]azanium;oxane is C1CCOCC1.Cc1ccc(-c2ccc3c(c2)CC(C(=O)Nc2ccc(C[NH+](C)C)cc2)CC3)cc1.
What is the InChIKey of dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]azanium;oxane?
The InChIKey is XATZXVPONYWDBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30N2O.C5H10O/c1-19-4-8-21(9-5-19)23-12-10-22-11-13-24(17-25(22)16-23)27(30)28-26-14-6-20(7-15-26)18-29(2)3;1-2-4-6-5-3-1/h4-10,12,14-16,24H,11,13,17-18H2,1-3H3,(H,28,30);1-5H2/p+1.
What are the key properties of dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]azanium;oxane?
dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]azanium;oxane has a molecular weight of 485.69 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]azanium;oxane is sourced from PubChem (CID 143078267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).