(3R)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide

C18H17N3O2 — CID 95767867

IUPAC(3R)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCN(Cc1nc2ccccc2[nH]1)C(=O)[C@H]1COc2ccccc21
InChIInChI=1S/C18H17N3O2/c1-21(10-17-19-14-7-3-4-8-15(14)20-17)18(22)13-11-23-16-9-5-2-6-12(13)16/h2-9,13H,10-11H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyBKKKODANLBCEIE-ZDUSSCGKSA-N
MW307.35 g/mol
LogP2.70
Rot. Bonds3

About (3R)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide

(3R)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 95767867) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3R)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID95767867
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name(3R)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCN(Cc1nc2ccccc2[nH]1)C(=O)[C@H]1COc2ccccc21
InChIInChI=1S/C18H17N3O2/c1-21(10-17-19-14-7-3-4-8-15(14)20-17)18(22)13-11-23-16-9-5-2-6-12(13)16/h2-9,13H,10-11H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyBKKKODANLBCEIE-ZDUSSCGKSA-N
XLogP2.70
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-methylphenoxy)acetamide
CID 724128
Phenprocoumon, Benzimid-CH2NHCO deriv.
CID 54689035
N-(1H-benzimidazol-2-yl)-2-methoxybenzamide
CID 854418
(E)-N-[2-(1H-Benzoimidazol-2-yl)-ethyl]-3-(2,5-dimethoxy-phenyl)-acrylamide
CID 1181186
(2Z)-2-[[4-[2-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
CID 138857416
N-((1S,2R,3R,4R)-4-{(S)-1-[(1H-Benzoimidazol-2-ylmethyl)-carbamoyl]-2-methyl-butylcarbamoyl}-1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-2-(2-phenoxy-ethoxy)-benzamide
CID 464228
(2R,3R,4R,5S)-N-[(1S)-1-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-butyl]-6-cyclohexyl-3,4-dihydroxy-2-isopropyl-5-[3-(2-phenoxyethoxy)propanoylamino]hexanamide
CID 464355
(E)-N-[2-(1H-Benzoimidazol-2-yl)-ethyl]-3-(4-methoxy-phenyl)-acrylamide
CID 674471
N-(2-(1H-Benzimidazol-2-YL)ethyl)-4-phenoxybutanamide
CID 1570038
N-((1S,2R,3R,4R)-4-{(S)-1-[(1H-Benzoimidazol-2-ylmethyl)-carbamoyl]-2-methyl-butylcarbamoyl}-1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-2-[2-(2-methoxy-ethoxy)-ethoxy]-benzamide
CID 5480677
N-[5-(1H-1,3-Benzodiazol-2-YL)-2-methylphenyl]-3-propoxybenzamide
CID 15991043
N-(2-{1-[2-(2,5-dimethylphenoxy)ethyl]-1H-benzimidazol-2-yl}ethyl)cyclohexanecarboxamide
CID 16012645

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of (3R)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide (CID 95767867) is (3R)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for (3R)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for (3R)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide is CN(Cc1nc2ccccc2[nH]1)C(=O)[C@H]1COc2ccccc21.
What is the InChIKey of (3R)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is BKKKODANLBCEIE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-21(10-17-19-14-7-3-4-8-15(14)20-17)18(22)13-11-23-16-9-5-2-6-12(13)16/h2-9,13H,10-11H2,1H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (3R)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide?
(3R)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 307.35 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 95767867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).