N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-3-nitro-N-prop-2-enylbenzamide

C31H29ClN4O4 — CID 46123726

About N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-3-nitro-N-prop-2-enylbenzamide

N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-3-nitro-N-prop-2-enylbenzamide (PubChem CID 46123726) has the molecular formula C31H29ClN4O4 and a molecular weight of 557.05 g/mol. Its IUPAC name is N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-3-nitro-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-3-nitro-N-prop-2-enylbenzamide
• PubChem CID: 46123726
• Molecular Formula: C31H29ClN4O4
• Molecular Weight: 557.05 g/mol
• Exact Mass: 556.19
• IUPAC Name: N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-3-nitro-N-prop-2-enylbenzamide
• SMILES: C=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C31H29ClN4O4/c1-2-17-34(31(38)26-15-16-28(32)29(19-26)36(39)40)23-30(37)35(21-25-12-7-4-8-13-25)22-27-14-9-18-33(27)20-24-10-5-3-6-11-24/h2-16,18-19H,1,17,20-23H2
• InChIKey: MYIPOTYXMAFVMI-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 88.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.05
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-3-nitro-N-prop-2-enylbenzamide?

The IUPAC name of N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-3-nitro-N-prop-2-enylbenzamide (CID 46123726) is N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-3-nitro-N-prop-2-enylbenzamide.

What is the SMILES notation for N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-3-nitro-N-prop-2-enylbenzamide?

The canonical SMILES for N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-3-nitro-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.

What is the InChIKey of N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-3-nitro-N-prop-2-enylbenzamide?

The InChIKey is MYIPOTYXMAFVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O4/c1-2-17-34(31(38)26-15-16-28(32)29(19-26)36(39)40)23-30(37)35(21-25-12-7-4-8-13-25)22-27-14-9-18-33(27)20-24-10-5-3-6-11-24/h2-16,18-19H,1,17,20-23H2.

What are the key properties of N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-3-nitro-N-prop-2-enylbenzamide?

N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-3-nitro-N-prop-2-enylbenzamide has a molecular weight of 557.05 g/mol, XLogP of 5.96, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-3-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 46123726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).