N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide

C28H34N6O3 — CID 58000981

IUPACN-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide
SMILESNc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIInChI=1S/C28H34N6O3/c29-23-10-12-24(13-11-23)31-28(36)34(15-3-14-33-16-18-37-19-17-33)20-21-6-8-22(9-7-21)27(35)32-26-5-2-1-4-25(26)30/h1-2,4-13H,3,14-20,29-30H2,(H,31,36)(H,32,35)
InChIKeyLKJAPDGJFLYFPS-UHFFFAOYSA-N
MW502.62 g/mol
LogP3.86
Rot. Bonds9

About N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide

N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide (PubChem CID 58000981) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide
PubChem CID58000981
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC NameN-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide
SMILESNc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIInChI=1S/C28H34N6O3/c29-23-10-12-24(13-11-23)31-28(36)34(15-3-14-33-16-18-37-19-17-33)20-21-6-8-22(9-7-21)27(35)32-26-5-2-1-4-25(26)30/h1-2,4-13H,3,14-20,29-30H2,(H,31,36)(H,32,35)
InChIKeyLKJAPDGJFLYFPS-UHFFFAOYSA-N
XLogP3.86
TPSA125.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3249090
N-(2-aminophenyl)-5-[[3-morpholin-4-ylpropyl(pyridin-3-ylcarbamoyl)amino]methyl]pyridine-2-carboxamide
CID 25030537
N-(2-aminophenyl)-5-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]pyridine-2-carboxamide
CID 59224973
N-(2-aminophenyl)-5-[[(4-fluoro-3-methylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide
CID 59225094
N-(4-aminothiophen-3-yl)-4-[[benzylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]benzamide
CID 67054227
N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]benzamide
CID 58001052
tert-butyl N-[2-[[4-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001238
methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate
CID 58001300
N-(2-aminophenyl)-5-[[[(E)-but-2-en-2-yl]carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carboxamide
CID 145488672
1-(3-morpholin-4-ylpropyl)-3-phenyl-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42701155
N-(2-aminophenyl)-5-[[(2-methoxyphenyl)carbamoyl-(5-morpholin-4-ylpentyl)amino]methyl]pyridine-2-carboxamide
CID 59225224
3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 5011395

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide (CID 58000981) is N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide is Nc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide?
The InChIKey is LKJAPDGJFLYFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c29-23-10-12-24(13-11-23)31-28(36)34(15-3-14-33-16-18-37-19-17-33)20-21-6-8-22(9-7-21)27(35)32-26-5-2-1-4-25(26)30/h1-2,4-13H,3,14-20,29-30H2,(H,31,36)(H,32,35).
What are the key properties of N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide has a molecular weight of 502.62 g/mol, XLogP of 3.86, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide is sourced from PubChem (CID 58000981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).