N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylcyclopropane-1-carboxamide

C33H42BrN3O3 — CID 3902586

About N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylcyclopropane-1-carboxamide

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylcyclopropane-1-carboxamide (PubChem CID 3902586) has the molecular formula C33H42BrN3O3 and a molecular weight of 608.62 g/mol. Its IUPAC name is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 3902586
• Molecular Formula: C33H42BrN3O3
• Molecular Weight: 608.62 g/mol
• Exact Mass: 607.24
• IUPAC Name: N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylcyclopropane-1-carboxamide
• SMILES: CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCCOCC)C(=O)C1CC1c1ccccc1
• InChI: InChI=1S/C33H42BrN3O3/c1-3-5-18-36(24-29-13-9-19-35(29)23-26-14-16-28(34)17-15-26)32(38)25-37(20-10-21-40-4-2)33(39)31-22-30(31)27-11-7-6-8-12-27/h6-9,11-17,19,30-31H,3-5,10,18,20-25H2,1-2H3
• InChIKey: MZDYBEAERRNDJL-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.62
LogP ≤ 5	6.49
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-ethoxypropyl)-2-phenylcyclopropane-1-carboxamide?

The IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylcyclopropane-1-carboxamide (CID 3902586) is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylcyclopropane-1-carboxamide.

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

The canonical SMILES for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylcyclopropane-1-carboxamide is CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCCOCC)C(=O)C1CC1c1ccccc1.

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

The InChIKey is MZDYBEAERRNDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42BrN3O3/c1-3-5-18-36(24-29-13-9-19-35(29)23-26-14-16-28(34)17-15-26)32(38)25-37(20-10-21-40-4-2)33(39)31-22-30(31)27-11-7-6-8-12-27/h6-9,11-17,19,30-31H,3-5,10,18,20-25H2,1-2H3.

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

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylcyclopropane-1-carboxamide has a molecular weight of 608.62 g/mol, XLogP of 6.49, 16 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-ethoxypropyl)-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 3902586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).