N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide

C25H22BrN5O3 — CID 25190505

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)cc1)n2CCC(N)=O
InChIInChI=1S/C25H22BrN5O3/c1-30(24(34)17-5-3-2-4-6-17)19-11-12-21-20(15-19)28-25(31(21)14-13-22(27)32)29-23(33)16-7-9-18(26)10-8-16/h2-12,15H,13-14H2,1H3,(H2,27,32)(H,28,29,33)
InChIKeyUGLKWJMRDXWSJB-UHFFFAOYSA-N
MW520.39 g/mol
LogP4.20
Rot. Bonds7

About N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide (PubChem CID 25190505) has the molecular formula C25H22BrN5O3 and a molecular weight of 520.39 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide
PubChem CID25190505
Molecular FormulaC25H22BrN5O3
Molecular Weight520.39 g/mol
Exact Mass519.09
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)cc1)n2CCC(N)=O
InChIInChI=1S/C25H22BrN5O3/c1-30(24(34)17-5-3-2-4-6-17)19-11-12-21-20(15-19)28-25(31(21)14-13-22(27)32)29-23(33)16-7-9-18(26)10-8-16/h2-12,15H,13-14H2,1H3,(H2,27,32)(H,28,29,33)
InChIKeyUGLKWJMRDXWSJB-UHFFFAOYSA-N
XLogP4.20
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.39
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide (CID 25190505) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)cc1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide?
The InChIKey is UGLKWJMRDXWSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN5O3/c1-30(24(34)17-5-3-2-4-6-17)19-11-12-21-20(15-19)28-25(31(21)14-13-22(27)32)29-23(33)16-7-9-18(26)10-8-16/h2-12,15H,13-14H2,1H3,(H2,27,32)(H,28,29,33).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide has a molecular weight of 520.39 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide is sourced from PubChem (CID 25190505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).