N-butan-2-yl-N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide

C29H45N3O2 — CID 3999443

About N-butan-2-yl-N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide

N-butan-2-yl-N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide (PubChem CID 3999443) has the molecular formula C29H45N3O2 and a molecular weight of 467.70 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide
• PubChem CID: 3999443
• Molecular Formula: C29H45N3O2
• Molecular Weight: 467.70 g/mol
• Exact Mass: 467.35
• IUPAC Name: N-butan-2-yl-N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide
• SMILES: CCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)CN(C(=O)CC(C)(C)C)C(C)CC
• InChI: InChI=1S/C29H45N3O2/c1-8-10-16-31(28(34)22-32(24(4)9-2)27(33)19-29(5,6)7)21-26-15-12-17-30(26)20-25-14-11-13-23(3)18-25/h11-15,17-18,24H,8-10,16,19-22H2,1-7H3
• InChIKey: SCBZJPULTGYVFE-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.70
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide (CID 3999443) is N-butan-2-yl-N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide.

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

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

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

The InChIKey is SCBZJPULTGYVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O2/c1-8-10-16-31(28(34)22-32(24(4)9-2)27(33)19-29(5,6)7)21-26-15-12-17-30(26)20-25-14-11-13-23(3)18-25/h11-15,17-18,24H,8-10,16,19-22H2,1-7H3.

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

N-butan-2-yl-N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide has a molecular weight of 467.70 g/mol, XLogP of 6.04, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 3999443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).