N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide

C30H36BrN3O5 — CID 4590121

About N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 4590121) has the molecular formula C30H36BrN3O5 and a molecular weight of 598.54 g/mol. Its IUPAC name is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
• PubChem CID: 4590121
• Molecular Formula: C30H36BrN3O5
• Molecular Weight: 598.54 g/mol
• Exact Mass: 597.18
• IUPAC Name: N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
• SMILES: CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCCOC)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H36BrN3O5/c1-3-4-14-33(20-26-7-5-15-32(26)19-23-8-11-25(31)12-9-23)29(35)21-34(16-6-17-37-2)30(36)24-10-13-27-28(18-24)39-22-38-27/h5,7-13,15,18H,3-4,6,14,16-17,19-22H2,1-2H3
• InChIKey: ZJOVYDNSQYDHNV-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 73.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.54
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide (CID 4590121) is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide is CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCCOC)C(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide?

The InChIKey is ZJOVYDNSQYDHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrN3O5/c1-3-4-14-33(20-26-7-5-15-32(26)19-23-8-11-25(31)12-9-23)29(35)21-34(16-6-17-37-2)30(36)24-10-13-27-28(18-24)39-22-38-27/h5,7-13,15,18H,3-4,6,14,16-17,19-22H2,1-2H3.

What are the key properties of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide?

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 598.54 g/mol, XLogP of 5.34, 14 rotatable bonds, 0 hydrogen bond donors, and 6 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)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4590121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).