N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[2-(benzylamino)-2-oxoethyl]-3,5-dimethylbenzamide

C32H32N4O3 — CID 155527295

IUPACN-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[2-(benzylamino)-2-oxoethyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)Nc3ccccc3N)cc2)c1
InChIInChI=1S/C32H32N4O3/c1-22-16-23(2)18-27(17-22)32(39)36(21-30(37)34-19-24-8-4-3-5-9-24)20-25-12-14-26(15-13-25)31(38)35-29-11-7-6-10-28(29)33/h3-18H,19-21,33H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyBVURCUFCTGOBSB-UHFFFAOYSA-N
MW520.63 g/mol
LogP5.10
Rot. Bonds9

About N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[2-(benzylamino)-2-oxoethyl]-3,5-dimethylbenzamide

N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[2-(benzylamino)-2-oxoethyl]-3,5-dimethylbenzamide (PubChem CID 155527295) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[2-(benzylamino)-2-oxoethyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[2-(benzylamino)-2-oxoethyl]-3,5-dimethylbenzamide
PubChem CID155527295
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC NameN-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[2-(benzylamino)-2-oxoethyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)Nc3ccccc3N)cc2)c1
InChIInChI=1S/C32H32N4O3/c1-22-16-23(2)18-27(17-22)32(39)36(21-30(37)34-19-24-8-4-3-5-9-24)20-25-12-14-26(15-13-25)31(38)35-29-11-7-6-10-28(29)33/h3-18H,19-21,33H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyBVURCUFCTGOBSB-UHFFFAOYSA-N
XLogP5.10
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[2-(benzylamino)-2-oxoethyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[2-(benzylamino)-2-oxoethyl]-3,5-dimethylbenzamide (CID 155527295) is N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[2-(benzylamino)-2-oxoethyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[2-(benzylamino)-2-oxoethyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[2-(benzylamino)-2-oxoethyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)Nc3ccccc3N)cc2)c1.
What is the InChIKey of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[2-(benzylamino)-2-oxoethyl]-3,5-dimethylbenzamide?
The InChIKey is BVURCUFCTGOBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-22-16-23(2)18-27(17-22)32(39)36(21-30(37)34-19-24-8-4-3-5-9-24)20-25-12-14-26(15-13-25)31(38)35-29-11-7-6-10-28(29)33/h3-18H,19-21,33H2,1-2H3,(H,34,37)(H,35,38).
What are the key properties of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[2-(benzylamino)-2-oxoethyl]-3,5-dimethylbenzamide?
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[2-(benzylamino)-2-oxoethyl]-3,5-dimethylbenzamide has a molecular weight of 520.63 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-[2-(benzylamino)-2-oxoethyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 155527295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).