4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoic acid

C27H30N2O4 — CID 10321355

IUPAC4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoic acid
SMILESCOc1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)O)cc3C)cc2)cc1CCCN(C)C
InChIInChI=1S/C27H30N2O4/c1-18-16-22(27(31)32)9-13-24(18)19-7-11-23(12-8-19)28-26(30)21-10-14-25(33-4)20(17-21)6-5-15-29(2)3/h7-14,16-17H,5-6,15H2,1-4H3,(H,28,30)(H,31,32)
InChIKeyARUYHNGXUSSPTH-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.12
Rot. Bonds9

About 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoic acid

4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoic acid (PubChem CID 10321355) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoic acid
PubChem CID10321355
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoic acid
SMILESCOc1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)O)cc3C)cc2)cc1CCCN(C)C
InChIInChI=1S/C27H30N2O4/c1-18-16-22(27(31)32)9-13-24(18)19-7-11-23(12-8-19)28-26(30)21-10-14-25(33-4)20(17-21)6-5-15-29(2)3/h7-14,16-17H,5-6,15H2,1-4H3,(H,28,30)(H,31,32)
InChIKeyARUYHNGXUSSPTH-UHFFFAOYSA-N
XLogP5.12
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoic acid with MolForge

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Related Compounds

Ono-3805
CID 11504627
Substituted biphenyl derivative, 24
CID 17809213
(2r)-2-Benzyl-3-[3-({[4-(Piperidin-1-Yl)benzoyl]amino}methyl)-4-Propoxyphenyl]propanoic Acid
CID 56929502
4-[3-[3-Tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
CID 11518525
3''-Tert-butyl-4''-diethylamino-4'-(2-hydroxyethoxy)-[1,1';3',1'']terphenyl-4-carboxylic acid
CID 11547131
2-[3-[4-(2-Methoxyphenyl)phenyl]propanoylamino]benzoic acid
CID 11595935
2-[3-[4-(4-Methoxyphenyl)phenyl]propanoylamino]benzoic acid
CID 11617732
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-methoxybenzoyl)amino]benzamide
CID 156145621
3-methoxy-N-(4-methylphenyl)-2-naphthamide
CID 790572
3-{4-[(3-{3-Methoxy-4-[(phenylcarbamoyl)amino]phenyl}-2-oxo-1,2-dihydropyridin-1-yl)methyl]phenyl}propanoic acid
CID 23647660
3-(4-{[3-(3-Methoxy-4-{[(2-methoxyphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 23647662
3-(4-{[3-(4-{[(2,4-Dimethylphenyl)carbamoyl]amino}-3-methoxyphenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 23647666

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoic acid (CID 10321355) is 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoic acid is COc1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)O)cc3C)cc2)cc1CCCN(C)C.
What is the InChIKey of 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoic acid?
The InChIKey is ARUYHNGXUSSPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-18-16-22(27(31)32)9-13-24(18)19-7-11-23(12-8-19)28-26(30)21-10-14-25(33-4)20(17-21)6-5-15-29(2)3/h7-14,16-17H,5-6,15H2,1-4H3,(H,28,30)(H,31,32).
What are the key properties of 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoic acid?
4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoic acid has a molecular weight of 446.55 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 10321355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).