N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide

C29H42BrN3O3 — CID 3348912

About N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide (PubChem CID 3348912) has the molecular formula C29H42BrN3O3 and a molecular weight of 560.58 g/mol. Its IUPAC name is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
• PubChem CID: 3348912
• Molecular Formula: C29H42BrN3O3
• Molecular Weight: 560.58 g/mol
• Exact Mass: 559.24
• IUPAC Name: N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
• SMILES: CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCCOC)C(=O)C1CCCCC1
• InChI: InChI=1S/C29H42BrN3O3/c1-3-4-17-32(22-27-12-8-18-31(27)21-24-13-15-26(30)16-14-24)28(34)23-33(19-9-20-36-2)29(35)25-10-6-5-7-11-25/h8,12-16,18,25H,3-7,9-11,17,19-23H2,1-2H3
• InChIKey: UISFCUKQXNZVJE-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide?

The IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide (CID 3348912) is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide.

What is the SMILES notation for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide?

The canonical SMILES for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide is CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCCOC)C(=O)C1CCCCC1.

What is the InChIKey of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide?

The InChIKey is UISFCUKQXNZVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42BrN3O3/c1-3-4-17-32(22-27-12-8-18-31(27)21-24-13-15-26(30)16-14-24)28(34)23-33(19-9-20-36-2)29(35)25-10-6-5-7-11-25/h8,12-16,18,25H,3-7,9-11,17,19-23H2,1-2H3.

What are the key properties of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide?

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide has a molecular weight of 560.58 g/mol, XLogP of 5.87, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide is sourced from PubChem (CID 3348912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).