N-[(3-benzamidophenyl)carbamoyl]-4-phenylbenzamide;1-(1-benzylpiperidin-4-yl)-3-(4-methylphenyl)propan-1-one

C49H48N4O4 — CID 123737411

IUPACN-[(3-benzamidophenyl)carbamoyl]-4-phenylbenzamide;1-(1-benzylpiperidin-4-yl)-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)C2CCN(Cc3ccccc3)CC2)cc1.O=C(NC(=O)c1ccc(-c2ccccc2)cc1)Nc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C27H21N3O3.C22H27NO/c31-25(21-10-5-2-6-11-21)28-23-12-7-13-24(18-23)29-27(33)30-26(32)22-16-14-20(15-17-22)19-8-3-1-4-9-19;1-18-7-9-19(10-8-18)11-12-22(24)21-13-15-23(16-14-21)17-20-5-3-2-4-6-20/h1-18H,(H,28,31)(H2,29,30,32,33);2-10,21H,11-17H2,1H3
InChIKeyDZAFXDNMXULFDT-UHFFFAOYSA-N
MW756.95 g/mol
LogP9.98
Rot. Bonds11

About N-[(3-benzamidophenyl)carbamoyl]-4-phenylbenzamide;1-(1-benzylpiperidin-4-yl)-3-(4-methylphenyl)propan-1-one

N-[(3-benzamidophenyl)carbamoyl]-4-phenylbenzamide;1-(1-benzylpiperidin-4-yl)-3-(4-methylphenyl)propan-1-one (PubChem CID 123737411) has the molecular formula C49H48N4O4 and a molecular weight of 756.95 g/mol. Its IUPAC name is N-[(3-benzamidophenyl)carbamoyl]-4-phenylbenzamide;1-(1-benzylpiperidin-4-yl)-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound NameN-[(3-benzamidophenyl)carbamoyl]-4-phenylbenzamide;1-(1-benzylpiperidin-4-yl)-3-(4-methylphenyl)propan-1-one
PubChem CID123737411
Molecular FormulaC49H48N4O4
Molecular Weight756.95 g/mol
Exact Mass756.37
IUPAC NameN-[(3-benzamidophenyl)carbamoyl]-4-phenylbenzamide;1-(1-benzylpiperidin-4-yl)-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)C2CCN(Cc3ccccc3)CC2)cc1.O=C(NC(=O)c1ccc(-c2ccccc2)cc1)Nc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C27H21N3O3.C22H27NO/c31-25(21-10-5-2-6-11-21)28-23-12-7-13-24(18-23)29-27(33)30-26(32)22-16-14-20(15-17-22)19-8-3-1-4-9-19;1-18-7-9-19(10-8-18)11-12-22(24)21-13-15-23(16-14-21)17-20-5-3-2-4-6-20/h1-18H,(H,28,31)(H2,29,30,32,33);2-10,21H,11-17H2,1H3
InChIKeyDZAFXDNMXULFDT-UHFFFAOYSA-N
XLogP9.98
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 59.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-benzamidophenyl)carbamoyl]-4-phenylbenzamide;1-(1-benzylpiperidin-4-yl)-3-(4-methylphenyl)propan-1-one?
The IUPAC name of N-[(3-benzamidophenyl)carbamoyl]-4-phenylbenzamide;1-(1-benzylpiperidin-4-yl)-3-(4-methylphenyl)propan-1-one (CID 123737411) is N-[(3-benzamidophenyl)carbamoyl]-4-phenylbenzamide;1-(1-benzylpiperidin-4-yl)-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for N-[(3-benzamidophenyl)carbamoyl]-4-phenylbenzamide;1-(1-benzylpiperidin-4-yl)-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for N-[(3-benzamidophenyl)carbamoyl]-4-phenylbenzamide;1-(1-benzylpiperidin-4-yl)-3-(4-methylphenyl)propan-1-one is Cc1ccc(CCC(=O)C2CCN(Cc3ccccc3)CC2)cc1.O=C(NC(=O)c1ccc(-c2ccccc2)cc1)Nc1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[(3-benzamidophenyl)carbamoyl]-4-phenylbenzamide;1-(1-benzylpiperidin-4-yl)-3-(4-methylphenyl)propan-1-one?
The InChIKey is DZAFXDNMXULFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3.C22H27NO/c31-25(21-10-5-2-6-11-21)28-23-12-7-13-24(18-23)29-27(33)30-26(32)22-16-14-20(15-17-22)19-8-3-1-4-9-19;1-18-7-9-19(10-8-18)11-12-22(24)21-13-15-23(16-14-21)17-20-5-3-2-4-6-20/h1-18H,(H,28,31)(H2,29,30,32,33);2-10,21H,11-17H2,1H3.
What are the key properties of N-[(3-benzamidophenyl)carbamoyl]-4-phenylbenzamide;1-(1-benzylpiperidin-4-yl)-3-(4-methylphenyl)propan-1-one?
N-[(3-benzamidophenyl)carbamoyl]-4-phenylbenzamide;1-(1-benzylpiperidin-4-yl)-3-(4-methylphenyl)propan-1-one has a molecular weight of 756.95 g/mol, XLogP of 9.98, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzamidophenyl)carbamoyl]-4-phenylbenzamide;1-(1-benzylpiperidin-4-yl)-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 123737411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).