(2R,3R)-N-[1-(2-methoxyethyl)benzimidazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide

C16H21N3O4 — CID 136586287

IUPAC(2R,3R)-N-[1-(2-methoxyethyl)benzimidazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide
SMILESCOCCn1c(NC(=O)[C@@H]2OCCO[C@@H]2C)nc2ccccc21
InChIInChI=1S/C16H21N3O4/c1-11-14(23-10-9-22-11)15(20)18-16-17-12-5-3-4-6-13(12)19(16)7-8-21-2/h3-6,11,14H,7-10H2,1-2H3,(H,17,18,20)/t11-,14-/m1/s1
InChIKeyRDFQWHGCJXXDAI-BXUZGUMPSA-N
MW319.36 g/mol
LogP1.43
Rot. Bonds5

About (2R,3R)-N-[1-(2-methoxyethyl)benzimidazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide

(2R,3R)-N-[1-(2-methoxyethyl)benzimidazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide (PubChem CID 136586287) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2R,3R)-N-[1-(2-methoxyethyl)benzimidazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-[1-(2-methoxyethyl)benzimidazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide
PubChem CID136586287
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(2R,3R)-N-[1-(2-methoxyethyl)benzimidazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide
SMILESCOCCn1c(NC(=O)[C@@H]2OCCO[C@@H]2C)nc2ccccc21
InChIInChI=1S/C16H21N3O4/c1-11-14(23-10-9-22-11)15(20)18-16-17-12-5-3-4-6-13(12)19(16)7-8-21-2/h3-6,11,14H,7-10H2,1-2H3,(H,17,18,20)/t11-,14-/m1/s1
InChIKeyRDFQWHGCJXXDAI-BXUZGUMPSA-N
XLogP1.43
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2-methoxyethyl)benzimidazol-2-yl]-1H-indazole-5-carboxamide
CID 154795635
4-methoxy-N-(1-propylbenzimidazol-2-yl)butanamide
CID 35280168
2-[(1-propylbenzimidazol-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 119179377
[1-(methoxymethyl)benzimidazol-2-yl]carbamic acid
CID 156529117
N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzamide
CID 134459830
N-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]acetamide
CID 807389
(2R)-N-(1-methylbenzimidazol-2-yl)oxolane-2-carboxamide
CID 35280653
N-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-4-methoxybenzamide
CID 3744978
(E)-N-hydroxy-3-[2-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]phenyl]prop-2-enamide
CID 122514311
(E)-3-[2-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]phenyl]prop-2-enamide
CID 139368286
5-phenyl-N-(1-propylbenzimidazol-2-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 60525157
N-(1-propylbenzimidazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119265083

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[1-(2-methoxyethyl)benzimidazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide?
The IUPAC name of (2R,3R)-N-[1-(2-methoxyethyl)benzimidazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide (CID 136586287) is (2R,3R)-N-[1-(2-methoxyethyl)benzimidazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2R,3R)-N-[1-(2-methoxyethyl)benzimidazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2R,3R)-N-[1-(2-methoxyethyl)benzimidazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide is COCCn1c(NC(=O)[C@@H]2OCCO[C@@H]2C)nc2ccccc21.
What is the InChIKey of (2R,3R)-N-[1-(2-methoxyethyl)benzimidazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide?
The InChIKey is RDFQWHGCJXXDAI-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-11-14(23-10-9-22-11)15(20)18-16-17-12-5-3-4-6-13(12)19(16)7-8-21-2/h3-6,11,14H,7-10H2,1-2H3,(H,17,18,20)/t11-,14-/m1/s1.
What are the key properties of (2R,3R)-N-[1-(2-methoxyethyl)benzimidazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide?
(2R,3R)-N-[1-(2-methoxyethyl)benzimidazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide has a molecular weight of 319.36 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[1-(2-methoxyethyl)benzimidazol-2-yl]-3-methyl-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 136586287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).