[3-(3-hydroxypropyl)-2-[(3-nitrosobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate

C22H24N4O5 — CID 89126748

IUPAC[3-(3-hydroxypropyl)-2-[(3-nitrosobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2nc(NC(=O)c3cccc(N=O)c3)n(CCCO)c2c1
InChIInChI=1S/C22H24N4O5/c1-22(2,3)20(29)31-16-8-9-17-18(13-16)26(10-5-11-27)21(23-17)24-19(28)14-6-4-7-15(12-14)25-30/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)
InChIKeyKYUJUKFXMUGSMN-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.02
Rot. Bonds7

About [3-(3-hydroxypropyl)-2-[(3-nitrosobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate

[3-(3-hydroxypropyl)-2-[(3-nitrosobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate (PubChem CID 89126748) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is [3-(3-hydroxypropyl)-2-[(3-nitrosobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(3-hydroxypropyl)-2-[(3-nitrosobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate
PubChem CID89126748
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name[3-(3-hydroxypropyl)-2-[(3-nitrosobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2nc(NC(=O)c3cccc(N=O)c3)n(CCCO)c2c1
InChIInChI=1S/C22H24N4O5/c1-22(2,3)20(29)31-16-8-9-17-18(13-16)26(10-5-11-27)21(23-17)24-19(28)14-6-4-7-15(12-14)25-30/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)
InChIKeyKYUJUKFXMUGSMN-UHFFFAOYSA-N
XLogP4.02
TPSA122.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-(3-hydroxypropyl)-2-[(3-nitrosobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[1-(6-bromohexyl)benzimidazol-2-yl]carbamoyl]benzoic acid
CID 172789945
3-amino-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]benzamide;hydrochloride
CID 119770789
N-(1-octylbenzimidazol-2-yl)benzamide
CID 21449929
3-methyl-N-(1-propylbenzimidazol-2-yl)benzamide
CID 8914480
N-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-4-methoxybenzamide
CID 3744978
N-[5-[2-(dimethylamino)-5-oxopentan-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126718873
3-chloro-N-(1-propylbenzimidazol-2-yl)benzamide
CID 4800861
N-[1-(3-hydroxypropyl)-5-(3-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 145277966
methyl 3-[2-[(3-aminobenzoyl)amino]benzimidazol-1-yl]propanoate
CID 68792716
3-tert-butyl-N-(1-methylbenzimidazol-2-yl)benzamide
CID 139382529
3-nitro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide
CID 1492393
3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-4-carbonyl)benzimidazol-2-yl]benzamide
CID 67045265

Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxypropyl)-2-[(3-nitrosobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(3-hydroxypropyl)-2-[(3-nitrosobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate (CID 89126748) is [3-(3-hydroxypropyl)-2-[(3-nitrosobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(3-hydroxypropyl)-2-[(3-nitrosobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(3-hydroxypropyl)-2-[(3-nitrosobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2nc(NC(=O)c3cccc(N=O)c3)n(CCCO)c2c1.
What is the InChIKey of [3-(3-hydroxypropyl)-2-[(3-nitrosobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate?
The InChIKey is KYUJUKFXMUGSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-22(2,3)20(29)31-16-8-9-17-18(13-16)26(10-5-11-27)21(23-17)24-19(28)14-6-4-7-15(12-14)25-30/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28).
What are the key properties of [3-(3-hydroxypropyl)-2-[(3-nitrosobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate?
[3-(3-hydroxypropyl)-2-[(3-nitrosobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate has a molecular weight of 424.46 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxypropyl)-2-[(3-nitrosobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 89126748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).