N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide

C30H28N2O3 — CID 100637511

About N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide

N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide (PubChem CID 100637511) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
• PubChem CID: 100637511
• Molecular Formula: C30H28N2O3
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.21
• IUPAC Name: N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2C)c1
• InChI: InChI=1S/C30H28N2O3/c1-20-9-7-12-24(18-20)29(33)31-27(19-25-13-8-16-35-25)30(34)32-28(23-10-5-4-6-11-23)26-15-14-21(2)17-22(26)3/h4-19,28H,1-3H3,(H,31,33)(H,32,34)/b27-19-/t28-/m0/s1
• InChIKey: DQWZUPVHHHBACH-PQPBAKKCSA-N
• XLogP: 5.88
• TPSA: 71.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?

The IUPAC name of N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide (CID 100637511) is N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide.

What is the SMILES notation for N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?

The canonical SMILES for N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2C)c1.

What is the InChIKey of N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?

The InChIKey is DQWZUPVHHHBACH-PQPBAKKCSA-N. The full InChI is InChI=1S/C30H28N2O3/c1-20-9-7-12-24(18-20)29(33)31-27(19-25-13-8-16-35-25)30(34)32-28(23-10-5-4-6-11-23)26-15-14-21(2)17-22(26)3/h4-19,28H,1-3H3,(H,31,33)(H,32,34)/b27-19-/t28-/m0/s1.

What are the key properties of N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?

N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide has a molecular weight of 464.57 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide is sourced from PubChem (CID 100637511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).