N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)naphthalene-2-carboxamide

C33H39N3O3 — CID 3392839

About N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)naphthalene-2-carboxamide

N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)naphthalene-2-carboxamide (PubChem CID 3392839) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)naphthalene-2-carboxamide
• PubChem CID: 3392839
• Molecular Formula: C33H39N3O3
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.30
• IUPAC Name: N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)naphthalene-2-carboxamide
• SMILES: CCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)CN(CCOC)C(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C33H39N3O3/c1-4-5-17-35(24-31-14-9-18-34(31)23-27-11-8-10-26(2)21-27)32(37)25-36(19-20-39-3)33(38)30-16-15-28-12-6-7-13-29(28)22-30/h6-16,18,21-22H,4-5,17,19-20,23-25H2,1-3H3
• InChIKey: ZZBIXEKHBYIQGM-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)naphthalene-2-carboxamide (CID 3392839) is N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)naphthalene-2-carboxamide.

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

The canonical SMILES for N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)naphthalene-2-carboxamide is CCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)CN(CCOC)C(=O)c1ccc2ccccc2c1.

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

The InChIKey is ZZBIXEKHBYIQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-4-5-17-35(24-31-14-9-18-34(31)23-27-11-8-10-26(2)21-27)32(37)25-36(19-20-39-3)33(38)30-16-15-28-12-6-7-13-29(28)22-30/h6-16,18,21-22H,4-5,17,19-20,23-25H2,1-3H3.

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

N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)naphthalene-2-carboxamide has a molecular weight of 525.69 g/mol, XLogP of 5.92, 13 rotatable bonds, 0 hydrogen bond donors, and 4 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]-N-(2-methoxyethyl)naphthalene-2-carboxamide is sourced from PubChem (CID 3392839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).