N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-(3-methylbutyl)butanamide

C28H43N3O3 — CID 5037197

About N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-(3-methylbutyl)butanamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-(3-methylbutyl)butanamide (PubChem CID 5037197) has the molecular formula C28H43N3O3 and a molecular weight of 469.67 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-(3-methylbutyl)butanamide.

Molecular Properties

• Compound Name: N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-(3-methylbutyl)butanamide
• PubChem CID: 5037197
• Molecular Formula: C28H43N3O3
• Molecular Weight: 469.67 g/mol
• Exact Mass: 469.33
• IUPAC Name: N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-(3-methylbutyl)butanamide
• SMILES: COCCN(Cc1cccn1Cc1ccccc1)C(=O)CN(CCC(C)C)C(=O)CC(C)(C)C
• InChI: InChI=1S/C28H43N3O3/c1-23(2)14-16-30(26(32)19-28(3,4)5)22-27(33)31(17-18-34-6)21-25-13-10-15-29(25)20-24-11-8-7-9-12-24/h7-13,15,23H,14,16-22H2,1-6H3
• InChIKey: LQSVECMNPFJKPD-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.67
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-(3-methylbutyl)butanamide?

The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-(3-methylbutyl)butanamide (CID 5037197) is N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-(3-methylbutyl)butanamide.

What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-(3-methylbutyl)butanamide?

The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-(3-methylbutyl)butanamide is COCCN(Cc1cccn1Cc1ccccc1)C(=O)CN(CCC(C)C)C(=O)CC(C)(C)C.

What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-(3-methylbutyl)butanamide?

The InChIKey is LQSVECMNPFJKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O3/c1-23(2)14-16-30(26(32)19-28(3,4)5)22-27(33)31(17-18-34-6)21-25-13-10-15-29(25)20-24-11-8-7-9-12-24/h7-13,15,23H,14,16-22H2,1-6H3.

What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-(3-methylbutyl)butanamide?

N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-(3-methylbutyl)butanamide has a molecular weight of 469.67 g/mol, XLogP of 4.82, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-(3-methylbutyl)butanamide is sourced from PubChem (CID 5037197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).