(2R)-N-(1-phenylbenzimidazol-2-yl)-1,4-dioxane-2-carboxamide

C18H17N3O3 — CID 94103538

IUPAC(2R)-N-(1-phenylbenzimidazol-2-yl)-1,4-dioxane-2-carboxamide
SMILESO=C(Nc1nc2ccccc2n1-c1ccccc1)[C@H]1COCCO1
InChIInChI=1S/C18H17N3O3/c22-17(16-12-23-10-11-24-16)20-18-19-14-8-4-5-9-15(14)21(18)13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,19,20,22)/t16-/m1/s1
InChIKeyXROATIWRTBSDJS-MRXNPFEDSA-N
MW323.35 g/mol
LogP2.38
Rot. Bonds3

About (2R)-N-(1-phenylbenzimidazol-2-yl)-1,4-dioxane-2-carboxamide

(2R)-N-(1-phenylbenzimidazol-2-yl)-1,4-dioxane-2-carboxamide (PubChem CID 94103538) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2R)-N-(1-phenylbenzimidazol-2-yl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(1-phenylbenzimidazol-2-yl)-1,4-dioxane-2-carboxamide
PubChem CID94103538
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(2R)-N-(1-phenylbenzimidazol-2-yl)-1,4-dioxane-2-carboxamide
SMILESO=C(Nc1nc2ccccc2n1-c1ccccc1)[C@H]1COCCO1
InChIInChI=1S/C18H17N3O3/c22-17(16-12-23-10-11-24-16)20-18-19-14-8-4-5-9-15(14)21(18)13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,19,20,22)/t16-/m1/s1
InChIKeyXROATIWRTBSDJS-MRXNPFEDSA-N
XLogP2.38
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[1-(3-methoxyphenyl)benzimidazol-2-yl]oxolane-3-carboxamide
CID 99811453
N-phenyl-1,4-dioxane-2-carboxamide
CID 47176768
(2S)-N-phenyl-1,4-dioxane-2-carboxamide
CID 39885866
3-amino-N-(1-phenylbenzimidazol-2-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119732171
(2R)-N-(1-methylbenzimidazol-2-yl)oxolane-2-carboxamide
CID 35280653
(2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120794651
2-(cyclopropylmethylamino)-N-(1-phenylbenzimidazol-2-yl)acetamide;hydrochloride
CID 119732173
2-(1,4-dioxane-2-carbonylamino)benzoic acid
CID 43353060
2-methylsulfonyl-N-(1-phenylbenzimidazol-2-yl)propanamide
CID 56789277
N-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide
CID 47178137
N-(6-fluoro-2-pyridinyl)-1,4-dioxane-2-carboxamide
CID 104820872
4-[(1-phenylbenzimidazol-2-yl)amino]piperidine-1-carboxylic acid
CID 151956414

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-phenylbenzimidazol-2-yl)-1,4-dioxane-2-carboxamide?
The IUPAC name of (2R)-N-(1-phenylbenzimidazol-2-yl)-1,4-dioxane-2-carboxamide (CID 94103538) is (2R)-N-(1-phenylbenzimidazol-2-yl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2R)-N-(1-phenylbenzimidazol-2-yl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2R)-N-(1-phenylbenzimidazol-2-yl)-1,4-dioxane-2-carboxamide is O=C(Nc1nc2ccccc2n1-c1ccccc1)[C@H]1COCCO1.
What is the InChIKey of (2R)-N-(1-phenylbenzimidazol-2-yl)-1,4-dioxane-2-carboxamide?
The InChIKey is XROATIWRTBSDJS-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17N3O3/c22-17(16-12-23-10-11-24-16)20-18-19-14-8-4-5-9-15(14)21(18)13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,19,20,22)/t16-/m1/s1.
What are the key properties of (2R)-N-(1-phenylbenzimidazol-2-yl)-1,4-dioxane-2-carboxamide?
(2R)-N-(1-phenylbenzimidazol-2-yl)-1,4-dioxane-2-carboxamide has a molecular weight of 323.35 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-phenylbenzimidazol-2-yl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 94103538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).