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

C25H28BrN5O3 — CID 44588766

IUPACN-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide
SMILESCN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)cc1)n2CCC(N)=O
InChIInChI=1S/C25H28BrN5O3/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/h7-12,15,17H,2-6,13-14H2,1H3,(H2,27,32)(H,28,29,33)
InChIKeyNXRLGKUUBJUCPC-UHFFFAOYSA-N
MW526.44 g/mol
LogP4.47
Rot. Bonds7

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

N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide (PubChem CID 44588766) has the molecular formula C25H28BrN5O3 and a molecular weight of 526.44 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide
PubChem CID44588766
Molecular FormulaC25H28BrN5O3
Molecular Weight526.44 g/mol
Exact Mass525.14
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide
SMILESCN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)cc1)n2CCC(N)=O
InChIInChI=1S/C25H28BrN5O3/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/h7-12,15,17H,2-6,13-14H2,1H3,(H2,27,32)(H,28,29,33)
InChIKeyNXRLGKUUBJUCPC-UHFFFAOYSA-N
XLogP4.47
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-ethylbenzimidazol-2-yl)benzamide
CID 872071
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide
CID 25110758
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-chlorobenzamide
CID 25110759
N-[2-benzamido-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-N-methylbenzamide
CID 25190503
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-4-bromobenzamide
CID 25190505
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-3-phenylbenzamide
CID 25190507
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-bromothiophene-2-carboxamide
CID 25190519
N-(1-butylbenzimidazol-2-yl)benzamide
CID 2851364
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-bromobenzamide
CID 719793
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]naphthalene-2-carboxamide
CID 25190509
2-Aminobenzimidazole with trans-stilbene, 8f
CID 25190548
2-Aminobenzimidazole with trans-stilbene, 9f
CID 25190569

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide (CID 44588766) is N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(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-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide?
The InChIKey is NXRLGKUUBJUCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN5O3/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/h7-12,15,17H,2-6,13-14H2,1H3,(H2,27,32)(H,28,29,33).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide?
N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide has a molecular weight of 526.44 g/mol, XLogP of 4.47, 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-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-bromobenzamide is sourced from PubChem (CID 44588766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).