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

C29H34BrN3O4 — CID 3932198

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

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide (PubChem CID 3932198) has the molecular formula C29H34BrN3O4 and a molecular weight of 568.51 g/mol. Its IUPAC name is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 3932198
• Molecular Formula: C29H34BrN3O4
• Molecular Weight: 568.51 g/mol
• Exact Mass: 567.17
• IUPAC Name: N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
• SMILES: CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(C(=O)c1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C29H34BrN3O4/c1-4-5-14-32(18-25-7-6-15-31(25)17-22-8-11-24(30)12-9-22)28(34)19-33(21(2)3)29(35)23-10-13-26-27(16-23)37-20-36-26/h6-13,15-16,21H,4-5,14,17-20H2,1-3H3
• InChIKey: GYVHYZBZQRXXAT-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 64.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.51
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide (CID 3932198) is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propan-2-yl-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-propan-2-yl-1,3-benzodioxole-5-carboxamide?

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

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

The InChIKey is GYVHYZBZQRXXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN3O4/c1-4-5-14-32(18-25-7-6-15-31(25)17-22-8-11-24(30)12-9-22)28(34)19-33(21(2)3)29(35)23-10-13-26-27(16-23)37-20-36-26/h6-13,15-16,21H,4-5,14,17-20H2,1-3H3.

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

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide has a molecular weight of 568.51 g/mol, XLogP of 5.71, 11 rotatable bonds, 0 hydrogen bond donors, and 5 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-propan-2-yl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3932198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).