4-amino-N-(4-methylphenyl)benzamide;methane;[4-[(4-methylphenyl)carbamoyl]phenyl]azanium;chloride;hydrochloride

C29H34Cl2N4O2 — CID 161049145

IUPAC4-amino-N-(4-methylphenyl)benzamide;methane;[4-[(4-methylphenyl)carbamoyl]phenyl]azanium;chloride;hydrochloride
SMILESC.Cc1ccc(NC(=O)c2ccc(N)cc2)cc1.Cc1ccc(NC(=O)c2ccc([NH3+])cc2)cc1.Cl.[Cl-]
InChIInChI=1S/2C14H14N2O.CH4.2ClH/c2*1-10-2-8-13(9-3-10)16-14(17)11-4-6-12(15)7-5-11;;;/h2*2-9H,15H2,1H3,(H,16,17);1H4;2*1H
InChIKeyCEUZPEPUFRTOAG-UHFFFAOYSA-N
MW541.52 g/mol
LogP3.01
Rot. Bonds4

About 4-amino-N-(4-methylphenyl)benzamide;methane;[4-[(4-methylphenyl)carbamoyl]phenyl]azanium;chloride;hydrochloride

4-amino-N-(4-methylphenyl)benzamide;methane;[4-[(4-methylphenyl)carbamoyl]phenyl]azanium;chloride;hydrochloride (PubChem CID 161049145) has the molecular formula C29H34Cl2N4O2 and a molecular weight of 541.52 g/mol. Its IUPAC name is 4-amino-N-(4-methylphenyl)benzamide;methane;[4-[(4-methylphenyl)carbamoyl]phenyl]azanium;chloride;hydrochloride.

Molecular Properties

Compound Name4-amino-N-(4-methylphenyl)benzamide;methane;[4-[(4-methylphenyl)carbamoyl]phenyl]azanium;chloride;hydrochloride
PubChem CID161049145
Molecular FormulaC29H34Cl2N4O2
Molecular Weight541.52 g/mol
Exact Mass540.21
IUPAC Name4-amino-N-(4-methylphenyl)benzamide;methane;[4-[(4-methylphenyl)carbamoyl]phenyl]azanium;chloride;hydrochloride
SMILESC.Cc1ccc(NC(=O)c2ccc(N)cc2)cc1.Cc1ccc(NC(=O)c2ccc([NH3+])cc2)cc1.Cl.[Cl-]
InChIInChI=1S/2C14H14N2O.CH4.2ClH/c2*1-10-2-8-13(9-3-10)16-14(17)11-4-6-12(15)7-5-11;;;/h2*2-9H,15H2,1H3,(H,16,17);1H4;2*1H
InChIKeyCEUZPEPUFRTOAG-UHFFFAOYSA-N
XLogP3.01
TPSA111.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(4-aminophenyl)benzamide;ethane;4-methylaniline;4-methyl-N-(4-methylphenyl)benzamide;(4-methylphenyl)methanone;tungsten
CID 159616090
3-N-(4-aminophenyl)-1-N-(4-methylphenyl)benzene-1,3-dicarboxamide
CID 158719298
4-amino-N-(4-aminophenyl)benzamide;ethanamine
CID 19078068
N-[4-[(4-acetamidophenyl)carbamoyl]phenyl]-4-methylbenzamide
CID 2223178
N-(4-methylphenyl)-4-[2-[4-[(4-methylphenyl)carbamoyl]phenyl]hydrazinyl]benzamide
CID 139337158
N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide
CID 87562968
4-carbamothioyl-N-(4-methylphenyl)benzamide
CID 24707290
N-[4-(2-aminoethyl)phenyl]-4-methylbenzamide
CID 28754500
4-amino-N-[4-[3-amino-5-[4-[(4-aminobenzoyl)amino]phenyl]phenyl]phenyl]benzamide
CID 150367219
4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide
CID 43707293
4-methyl-N-[4-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 2330632
4-amino-N-[4-[[4-[(4-aminobenzoyl)amino]phenyl]diazenyl]phenyl]benzamide
CID 134597340

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-methylphenyl)benzamide;methane;[4-[(4-methylphenyl)carbamoyl]phenyl]azanium;chloride;hydrochloride?
The IUPAC name of 4-amino-N-(4-methylphenyl)benzamide;methane;[4-[(4-methylphenyl)carbamoyl]phenyl]azanium;chloride;hydrochloride (CID 161049145) is 4-amino-N-(4-methylphenyl)benzamide;methane;[4-[(4-methylphenyl)carbamoyl]phenyl]azanium;chloride;hydrochloride.
What is the SMILES notation for 4-amino-N-(4-methylphenyl)benzamide;methane;[4-[(4-methylphenyl)carbamoyl]phenyl]azanium;chloride;hydrochloride?
The canonical SMILES for 4-amino-N-(4-methylphenyl)benzamide;methane;[4-[(4-methylphenyl)carbamoyl]phenyl]azanium;chloride;hydrochloride is C.Cc1ccc(NC(=O)c2ccc(N)cc2)cc1.Cc1ccc(NC(=O)c2ccc([NH3+])cc2)cc1.Cl.[Cl-].
What is the InChIKey of 4-amino-N-(4-methylphenyl)benzamide;methane;[4-[(4-methylphenyl)carbamoyl]phenyl]azanium;chloride;hydrochloride?
The InChIKey is CEUZPEPUFRTOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14N2O.CH4.2ClH/c2*1-10-2-8-13(9-3-10)16-14(17)11-4-6-12(15)7-5-11;;;/h2*2-9H,15H2,1H3,(H,16,17);1H4;2*1H.
What are the key properties of 4-amino-N-(4-methylphenyl)benzamide;methane;[4-[(4-methylphenyl)carbamoyl]phenyl]azanium;chloride;hydrochloride?
4-amino-N-(4-methylphenyl)benzamide;methane;[4-[(4-methylphenyl)carbamoyl]phenyl]azanium;chloride;hydrochloride has a molecular weight of 541.52 g/mol, XLogP of 3.01, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-methylphenyl)benzamide;methane;[4-[(4-methylphenyl)carbamoyl]phenyl]azanium;chloride;hydrochloride is sourced from PubChem (CID 161049145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).