N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide

C31H41N3O4 — CID 3946371

About N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide

N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide (PubChem CID 3946371) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
• PubChem CID: 3946371
• Molecular Formula: C31H41N3O4
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.31
• IUPAC Name: N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
• SMILES: CCC(C)N(Cc1cccn1Cc1ccccc1C)C(=O)CN(CCCOC)C(=O)c1cccc(OC)c1
• InChI: InChI=1S/C31H41N3O4/c1-6-25(3)34(22-28-15-10-17-32(28)21-27-13-8-7-12-24(27)2)30(35)23-33(18-11-19-37-4)31(36)26-14-9-16-29(20-26)38-5/h7-10,12-17,20,25H,6,11,18-19,21-23H2,1-5H3
• InChIKey: LCQKMONSOBNTAK-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 64.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide?

The IUPAC name of N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide (CID 3946371) is N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide?

The canonical SMILES for N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide is CCC(C)N(Cc1cccn1Cc1ccccc1C)C(=O)CN(CCCOC)C(=O)c1cccc(OC)c1.

What is the InChIKey of N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide?

The InChIKey is LCQKMONSOBNTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-6-25(3)34(22-28-15-10-17-32(28)21-27-13-8-7-12-24(27)2)30(35)23-33(18-11-19-37-4)31(36)26-14-9-16-29(20-26)38-5/h7-10,12-17,20,25H,6,11,18-19,21-23H2,1-5H3.

What are the key properties of N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide?

N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide has a molecular weight of 519.69 g/mol, XLogP of 5.16, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 3946371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).