N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-propylbenzamide

C30H39N3O4 — CID 3947164

About N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-propylbenzamide

N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-propylbenzamide (PubChem CID 3947164) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-propylbenzamide.

Molecular Properties

• Compound Name: N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-propylbenzamide
• PubChem CID: 3947164
• Molecular Formula: C30H39N3O4
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.29
• IUPAC Name: N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-propylbenzamide
• SMILES: CCCN(CC(=O)N(Cc1cccn1Cc1cccc(OC)c1)C(C)CC)C(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C30H39N3O4/c1-6-17-32(30(35)25-13-15-27(36-4)16-14-25)22-29(34)33(23(3)7-2)21-26-11-9-18-31(26)20-24-10-8-12-28(19-24)37-5/h8-16,18-19,23H,6-7,17,20-22H2,1-5H3
• InChIKey: VQAYYIPGUPJRBG-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 64.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-propylbenzamide?

The IUPAC name of N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-propylbenzamide (CID 3947164) is N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-propylbenzamide.

What is the SMILES notation for N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-propylbenzamide?

The canonical SMILES for N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-propylbenzamide is CCCN(CC(=O)N(Cc1cccn1Cc1cccc(OC)c1)C(C)CC)C(=O)c1ccc(OC)cc1.

What is the InChIKey of N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-propylbenzamide?

The InChIKey is VQAYYIPGUPJRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-6-17-32(30(35)25-13-15-27(36-4)16-14-25)22-29(34)33(23(3)7-2)21-26-11-9-18-31(26)20-24-10-8-12-28(19-24)37-5/h8-16,18-19,23H,6-7,17,20-22H2,1-5H3.

What are the key properties of N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-propylbenzamide?

N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-propylbenzamide has a molecular weight of 505.66 g/mol, XLogP of 5.23, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-propylbenzamide is sourced from PubChem (CID 3947164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).