N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide

C28H43N3O2 — CID 4649920

About N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide

N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide (PubChem CID 4649920) has the molecular formula C28H43N3O2 and a molecular weight of 453.67 g/mol. Its IUPAC name is N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide.

Molecular Properties

• Compound Name: N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide
• PubChem CID: 4649920
• Molecular Formula: C28H43N3O2
• Molecular Weight: 453.67 g/mol
• Exact Mass: 453.34
• IUPAC Name: N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide
• SMILES: CCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)CN(CCC(C)C)C(=O)C(C)C
• InChI: InChI=1S/C28H43N3O2/c1-7-8-15-30(27(32)21-31(17-14-22(2)3)28(33)23(4)5)20-26-13-10-16-29(26)19-25-12-9-11-24(6)18-25/h9-13,16,18,22-23H,7-8,14-15,17,19-21H2,1-6H3
• InChIKey: QSTLKICVIUBGRX-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.67
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide?

The IUPAC name of N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide (CID 4649920) is N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide.

What is the SMILES notation for N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide?

The canonical SMILES for N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide is CCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)CN(CCC(C)C)C(=O)C(C)C.

What is the InChIKey of N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide?

The InChIKey is QSTLKICVIUBGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O2/c1-7-8-15-30(27(32)21-31(17-14-22(2)3)28(33)23(4)5)20-26-13-10-16-29(26)19-25-12-9-11-24(6)18-25/h9-13,16,18,22-23H,7-8,14-15,17,19-21H2,1-6H3.

What are the key properties of N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide?

N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide has a molecular weight of 453.67 g/mol, XLogP of 5.50, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 4649920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).