N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2,3-dihydroxy-4-methylbenzamide

C21H23N3O3 — CID 166230679

IUPACN-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2,3-dihydroxy-4-methylbenzamide
SMILESCCc1nc2cc(CNC(=O)c3ccc(C)c(O)c3O)ccc2n1C1CC1
InChIInChI=1S/C21H23N3O3/c1-3-18-23-16-10-13(5-9-17(16)24(18)14-6-7-14)11-22-21(27)15-8-4-12(2)19(25)20(15)26/h4-5,8-10,14,25-26H,3,6-7,11H2,1-2H3,(H,22,27)
InChIKeyXFKJHDQGCDCDMH-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.58
Rot. Bonds5

About N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2,3-dihydroxy-4-methylbenzamide

N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2,3-dihydroxy-4-methylbenzamide (PubChem CID 166230679) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2,3-dihydroxy-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2,3-dihydroxy-4-methylbenzamide
PubChem CID166230679
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2,3-dihydroxy-4-methylbenzamide
SMILESCCc1nc2cc(CNC(=O)c3ccc(C)c(O)c3O)ccc2n1C1CC1
InChIInChI=1S/C21H23N3O3/c1-3-18-23-16-10-13(5-9-17(16)24(18)14-6-7-14)11-22-21(27)15-8-4-12(2)19(25)20(15)26/h4-5,8-10,14,25-26H,3,6-7,11H2,1-2H3,(H,22,27)
InChIKeyXFKJHDQGCDCDMH-UHFFFAOYSA-N
XLogP3.58
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]propanamide
CID 146094947
1-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122013635
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]propanamide
CID 154773455
3-amino-N-[(1-cyclopropyl-2-methylbenzimidazol-5-yl)methyl]propanamide
CID 96679538
2-[(1-cyclopropyl-2-methylbenzimidazol-5-yl)methylamino]acetic acid
CID 82500329
1-tert-butyl-2-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]guanidine
CID 120822858
N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 154793757
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-2-methylbenzamide
CID 110785957
N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-2-(2-methylphenyl)acetamide
CID 110712126
N-[(1-cyclopropylbenzimidazol-2-yl)methyl]isoquinoline-4-carboxamide
CID 166212126
3-(1-cyclopropyl-5-methylbenzimidazol-2-yl)propanoic acid
CID 60784983
ethyl 2-(5-bromo-1-cyclopropylbenzimidazol-2-yl)acetate
CID 79475112

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2,3-dihydroxy-4-methylbenzamide?
The IUPAC name of N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2,3-dihydroxy-4-methylbenzamide (CID 166230679) is N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2,3-dihydroxy-4-methylbenzamide.
What is the SMILES notation for N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2,3-dihydroxy-4-methylbenzamide?
The canonical SMILES for N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2,3-dihydroxy-4-methylbenzamide is CCc1nc2cc(CNC(=O)c3ccc(C)c(O)c3O)ccc2n1C1CC1.
What is the InChIKey of N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2,3-dihydroxy-4-methylbenzamide?
The InChIKey is XFKJHDQGCDCDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-3-18-23-16-10-13(5-9-17(16)24(18)14-6-7-14)11-22-21(27)15-8-4-12(2)19(25)20(15)26/h4-5,8-10,14,25-26H,3,6-7,11H2,1-2H3,(H,22,27).
What are the key properties of N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2,3-dihydroxy-4-methylbenzamide?
N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2,3-dihydroxy-4-methylbenzamide has a molecular weight of 365.43 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2,3-dihydroxy-4-methylbenzamide is sourced from PubChem (CID 166230679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).