N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide

C30H38BrN3O2 — CID 3885238

About N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide (PubChem CID 3885238) has the molecular formula C30H38BrN3O2 and a molecular weight of 552.56 g/mol. Its IUPAC name is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide
• PubChem CID: 3885238
• Molecular Formula: C30H38BrN3O2
• Molecular Weight: 552.56 g/mol
• Exact Mass: 551.21
• IUPAC Name: N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide
• SMILES: CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(C(=O)c1ccc(CC)cc1)C(C)C
• InChI: InChI=1S/C30H38BrN3O2/c1-5-7-18-33(21-28-9-8-19-32(28)20-25-12-16-27(31)17-13-25)29(35)22-34(23(3)4)30(36)26-14-10-24(6-2)11-15-26/h8-17,19,23H,5-7,18,20-22H2,1-4H3
• InChIKey: ARPTYRQMGITSHU-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide?

The IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide (CID 3885238) is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide?

The canonical SMILES for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide is CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(C(=O)c1ccc(CC)cc1)C(C)C.

What is the InChIKey of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide?

The InChIKey is ARPTYRQMGITSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BrN3O2/c1-5-7-18-33(21-28-9-8-19-32(28)20-25-12-16-27(31)17-13-25)29(35)22-34(23(3)4)30(36)26-14-10-24(6-2)11-15-26/h8-17,19,23H,5-7,18,20-22H2,1-4H3.

What are the key properties of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide?

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide has a molecular weight of 552.56 g/mol, XLogP of 6.54, 12 rotatable bonds, 0 hydrogen bond donors, and 3 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]-4-ethyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 3885238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).