N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide

C27H31Cl2N3O3 — CID 3913591

About N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide (PubChem CID 3913591) has the molecular formula C27H31Cl2N3O3 and a molecular weight of 516.47 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide
• PubChem CID: 3913591
• Molecular Formula: C27H31Cl2N3O3
• Molecular Weight: 516.47 g/mol
• Exact Mass: 515.17
• IUPAC Name: N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide
• SMILES: COCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C(C)C)C(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H31Cl2N3O3/c1-20(2)32(18-23-10-7-13-30(23)17-21-8-5-4-6-9-21)26(33)19-31(14-15-35-3)27(34)22-11-12-24(28)25(29)16-22/h4-13,16,20H,14-15,17-19H2,1-3H3
• InChIKey: NVTCYAJMTPPLEW-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	5.37
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-propan-2-ylamino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide?

The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide (CID 3913591) is N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide?

The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C(C)C)C(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide?

The InChIKey is NVTCYAJMTPPLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N3O3/c1-20(2)32(18-23-10-7-13-30(23)17-21-8-5-4-6-9-21)26(33)19-31(14-15-35-3)27(34)22-11-12-24(28)25(29)16-22/h4-13,16,20H,14-15,17-19H2,1-3H3.

What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide?

N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide has a molecular weight of 516.47 g/mol, XLogP of 5.37, 11 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-propan-2-ylamino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 3913591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).