N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]naphthalene-2-carboxamide

C27H35N3O2 — CID 3579328

About N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]naphthalene-2-carboxamide

N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]naphthalene-2-carboxamide (PubChem CID 3579328) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]naphthalene-2-carboxamide
• PubChem CID: 3579328
• Molecular Formula: C27H35N3O2
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.27
• IUPAC Name: N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]naphthalene-2-carboxamide
• SMILES: CCCCN(Cc1cccn1C)C(=O)CN(C(=O)c1ccc2ccccc2c1)C(C)CC
• InChI: InChI=1S/C27H35N3O2/c1-5-7-17-29(19-25-13-10-16-28(25)4)26(31)20-30(21(3)6-2)27(32)24-15-14-22-11-8-9-12-23(22)18-24/h8-16,18,21H,5-7,17,19-20H2,1-4H3
• InChIKey: DPNAVVYCDDAAKL-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.60
LogP ≤ 5	5.25
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-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]naphthalene-2-carboxamide?

The IUPAC name of N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]naphthalene-2-carboxamide (CID 3579328) is N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]naphthalene-2-carboxamide.

What is the SMILES notation for N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]naphthalene-2-carboxamide?

The canonical SMILES for N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]naphthalene-2-carboxamide is CCCCN(Cc1cccn1C)C(=O)CN(C(=O)c1ccc2ccccc2c1)C(C)CC.

What is the InChIKey of N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]naphthalene-2-carboxamide?

The InChIKey is DPNAVVYCDDAAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-5-7-17-29(19-25-13-10-16-28(25)4)26(31)20-30(21(3)6-2)27(32)24-15-14-22-11-8-9-12-23(22)18-24/h8-16,18,21H,5-7,17,19-20H2,1-4H3.

What are the key properties of N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]naphthalene-2-carboxamide?

N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]naphthalene-2-carboxamide has a molecular weight of 433.60 g/mol, XLogP of 5.25, 10 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-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]naphthalene-2-carboxamide is sourced from PubChem (CID 3579328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).