N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide

C30H39N3O2 — CID 3610990

About N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide

N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide (PubChem CID 3610990) has the molecular formula C30H39N3O2 and a molecular weight of 473.66 g/mol. Its IUPAC name is N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
• PubChem CID: 3610990
• Molecular Formula: C30H39N3O2
• Molecular Weight: 473.66 g/mol
• Exact Mass: 473.30
• IUPAC Name: N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
• SMILES: CCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)CN(C(=O)c1ccc(C)cc1)C(C)C
• InChI: InChI=1S/C30H39N3O2/c1-6-7-17-32(21-28-12-9-18-31(28)20-26-11-8-10-25(5)19-26)29(34)22-33(23(2)3)30(35)27-15-13-24(4)14-16-27/h8-16,18-19,23H,6-7,17,20-22H2,1-5H3
• InChIKey: PJJDRRPTFSVAII-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.66
LogP ≤ 5	5.83
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]-4-methyl-N-propan-2-ylbenzamide?

The IUPAC name of N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide (CID 3610990) is N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide?

The canonical SMILES for N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide is CCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)CN(C(=O)c1ccc(C)cc1)C(C)C.

What is the InChIKey of N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide?

The InChIKey is PJJDRRPTFSVAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O2/c1-6-7-17-32(21-28-12-9-18-31(28)20-26-11-8-10-25(5)19-26)29(34)22-33(23(2)3)30(35)27-15-13-24(4)14-16-27/h8-16,18-19,23H,6-7,17,20-22H2,1-5H3.

What are the key properties of N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide?

N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 473.66 g/mol, XLogP of 5.83, 11 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]-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 3610990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).