4-butyl-N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

C33H45N3O4 — CID 42664478

About 4-butyl-N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

4-butyl-N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (PubChem CID 42664478) has the molecular formula C33H45N3O4 and a molecular weight of 547.74 g/mol. Its IUPAC name is 4-butyl-N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: 4-butyl-N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
• PubChem CID: 42664478
• Molecular Formula: C33H45N3O4
• Molecular Weight: 547.74 g/mol
• Exact Mass: 547.34
• IUPAC Name: 4-butyl-N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
• SMILES: CCCCc1ccc(C(=O)N(CCOC)CC(=O)N(Cc2cccn2Cc2cccc(OC)c2)C(C)(C)C)cc1
• InChI: InChI=1S/C33H45N3O4/c1-7-8-11-26-15-17-28(18-16-26)32(38)35(20-21-39-5)25-31(37)36(33(2,3)4)24-29-13-10-19-34(29)23-27-12-9-14-30(22-27)40-6/h9-10,12-19,22H,7-8,11,20-21,23-25H2,1-6H3
• InChIKey: ATKRHOXICQTGHW-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 64.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.74
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?

The IUPAC name of 4-butyl-N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (CID 42664478) is 4-butyl-N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for 4-butyl-N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?

The canonical SMILES for 4-butyl-N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is CCCCc1ccc(C(=O)N(CCOC)CC(=O)N(Cc2cccn2Cc2cccc(OC)c2)C(C)(C)C)cc1.

What is the InChIKey of 4-butyl-N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?

The InChIKey is ATKRHOXICQTGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O4/c1-7-8-11-26-15-17-28(18-16-26)32(38)35(20-21-39-5)25-31(37)36(33(2,3)4)24-29-13-10-19-34(29)23-27-12-9-14-30(22-27)40-6/h9-10,12-19,22H,7-8,11,20-21,23-25H2,1-6H3.

What are the key properties of 4-butyl-N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?

4-butyl-N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 547.74 g/mol, XLogP of 5.80, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 42664478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).