N-(2-aminophenyl)-4-[4-(dimethylamino)-1-[(4-methylphenyl)carbamoylamino]butyl]benzamide

C27H33N5O2 — CID 67423457

IUPACN-(2-aminophenyl)-4-[4-(dimethylamino)-1-[(4-methylphenyl)carbamoylamino]butyl]benzamide
SMILESCc1ccc(NC(=O)NC(CCCN(C)C)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIInChI=1S/C27H33N5O2/c1-19-10-16-22(17-11-19)29-27(34)31-24(9-6-18-32(2)3)20-12-14-21(15-13-20)26(33)30-25-8-5-4-7-23(25)28/h4-5,7-8,10-17,24H,6,9,18,28H2,1-3H3,(H,30,33)(H2,29,31,34)
InChIKeyJFMBWWVLPRBKGY-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.03
Rot. Bonds9

About N-(2-aminophenyl)-4-[4-(dimethylamino)-1-[(4-methylphenyl)carbamoylamino]butyl]benzamide

N-(2-aminophenyl)-4-[4-(dimethylamino)-1-[(4-methylphenyl)carbamoylamino]butyl]benzamide (PubChem CID 67423457) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[4-(dimethylamino)-1-[(4-methylphenyl)carbamoylamino]butyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[4-(dimethylamino)-1-[(4-methylphenyl)carbamoylamino]butyl]benzamide
PubChem CID67423457
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC NameN-(2-aminophenyl)-4-[4-(dimethylamino)-1-[(4-methylphenyl)carbamoylamino]butyl]benzamide
SMILESCc1ccc(NC(=O)NC(CCCN(C)C)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIInChI=1S/C27H33N5O2/c1-19-10-16-22(17-11-19)29-27(34)31-24(9-6-18-32(2)3)20-12-14-21(15-13-20)26(33)30-25-8-5-4-7-23(25)28/h4-5,7-8,10-17,24H,6,9,18,28H2,1-3H3,(H,30,33)(H2,29,31,34)
InChIKeyJFMBWWVLPRBKGY-UHFFFAOYSA-N
XLogP5.03
TPSA99.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-4-[3-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]propyl]benzamide
CID 68808140
N-(2-aminophenyl)-5-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-(dimethylamino)butyl]pyridine-2-carboxamide
CID 68965213
4-[4-(dimethylamino)-1-[(2-methoxyphenyl)carbamoylamino]butyl]benzoic acid
CID 68806304
N-(2-aminophenyl)-4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-(dimethylamino)-3,3-dimethylbutyl]benzamide
CID 67423580
N-[(1S)-3-(dimethylamino)-1-(4-methylphenyl)propyl]-4-phenylbenzamide
CID 24954832
N-(2-aminophenyl)-4-[1-[(3-fluorophenyl)carbamoylamino]-4-(4-methylpiperidin-1-yl)butyl]benzamide
CID 69026373
4-acetamido-N-(2-aminophenyl)benzamide
CID 2746
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-(4-methylphenyl)urea
CID 111450296
tert-butyl N-[2-[[4-[4-(dimethylamino)-1-(2-phenylethylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate
CID 67422457
N-(2-aminophenyl)-4-[3-hydroxy-1-(2-phenylethylcarbamoylamino)propyl]benzamide
CID 67421828
N-(2-aminophenyl)-5-[1-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutyl]pyridine-2-carboxamide
CID 69018217
methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate
CID 58001300

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[4-(dimethylamino)-1-[(4-methylphenyl)carbamoylamino]butyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[4-(dimethylamino)-1-[(4-methylphenyl)carbamoylamino]butyl]benzamide (CID 67423457) is N-(2-aminophenyl)-4-[4-(dimethylamino)-1-[(4-methylphenyl)carbamoylamino]butyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[4-(dimethylamino)-1-[(4-methylphenyl)carbamoylamino]butyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[4-(dimethylamino)-1-[(4-methylphenyl)carbamoylamino]butyl]benzamide is Cc1ccc(NC(=O)NC(CCCN(C)C)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[4-(dimethylamino)-1-[(4-methylphenyl)carbamoylamino]butyl]benzamide?
The InChIKey is JFMBWWVLPRBKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-19-10-16-22(17-11-19)29-27(34)31-24(9-6-18-32(2)3)20-12-14-21(15-13-20)26(33)30-25-8-5-4-7-23(25)28/h4-5,7-8,10-17,24H,6,9,18,28H2,1-3H3,(H,30,33)(H2,29,31,34).
What are the key properties of N-(2-aminophenyl)-4-[4-(dimethylamino)-1-[(4-methylphenyl)carbamoylamino]butyl]benzamide?
N-(2-aminophenyl)-4-[4-(dimethylamino)-1-[(4-methylphenyl)carbamoylamino]butyl]benzamide has a molecular weight of 459.59 g/mol, XLogP of 5.03, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[4-(dimethylamino)-1-[(4-methylphenyl)carbamoylamino]butyl]benzamide is sourced from PubChem (CID 67423457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).