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

C29H36N4O6 — CID 42664463

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

N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide (PubChem CID 42664463) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
• PubChem CID: 42664463
• Molecular Formula: C29H36N4O6
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.26
• IUPAC Name: N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
• SMILES: COCCN(CC(=O)N(Cc1cccn1Cc1cccc(OC)c1)C(C)(C)C)C(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H36N4O6/c1-29(2,3)32(20-25-12-8-14-30(25)19-22-9-6-13-26(17-22)39-5)27(34)21-31(15-16-38-4)28(35)23-10-7-11-24(18-23)33(36)37/h6-14,17-18H,15-16,19-21H2,1-5H3
• InChIKey: IQAQRGCDXVQAOM-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 107.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide (CID 42664463) is N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide.

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

The canonical SMILES for N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide is COCCN(CC(=O)N(Cc1cccn1Cc1cccc(OC)c1)C(C)(C)C)C(=O)c1cccc([N+](=O)[O-])c1.

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

The InChIKey is IQAQRGCDXVQAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-29(2,3)32(20-25-12-8-14-30(25)19-22-9-6-13-26(17-22)39-5)27(34)21-31(15-16-38-4)28(35)23-10-7-11-24(18-23)33(36)37/h6-14,17-18H,15-16,19-21H2,1-5H3.

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

N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide has a molecular weight of 536.63 g/mol, XLogP of 4.37, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide is sourced from PubChem (CID 42664463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).