(2R,3S)-2-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]morpholine-3-carboxamide;dihydrochloride

C17H24Cl2N4O3 — CID 120939827

IUPAC(2R,3S)-2-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]morpholine-3-carboxamide;dihydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)Nc1ccc2nc(C3CCCO3)[nH]c2c1.Cl.Cl
InChIInChI=1S/C17H22N4O3.2ClH/c1-10-15(18-6-8-23-10)17(22)19-11-4-5-12-13(9-11)21-16(20-12)14-3-2-7-24-14;;/h4-5,9-10,14-15,18H,2-3,6-8H2,1H3,(H,19,22)(H,20,21);2*1H/t10-,14?,15+;;/m1../s1
InChIKeyOBSQBBXYKUPLOV-FNQYBCCXSA-N
MW403.31 g/mol
LogP2.57
Rot. Bonds3

About (2R,3S)-2-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]morpholine-3-carboxamide;dihydrochloride

(2R,3S)-2-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]morpholine-3-carboxamide;dihydrochloride (PubChem CID 120939827) has the molecular formula C17H24Cl2N4O3 and a molecular weight of 403.31 g/mol. Its IUPAC name is (2R,3S)-2-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]morpholine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2R,3S)-2-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]morpholine-3-carboxamide;dihydrochloride
PubChem CID120939827
Molecular FormulaC17H24Cl2N4O3
Molecular Weight403.31 g/mol
Exact Mass402.12
IUPAC Name(2R,3S)-2-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]morpholine-3-carboxamide;dihydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)Nc1ccc2nc(C3CCCO3)[nH]c2c1.Cl.Cl
InChIInChI=1S/C17H22N4O3.2ClH/c1-10-15(18-6-8-23-10)17(22)19-11-4-5-12-13(9-11)21-16(20-12)14-3-2-7-24-14;;/h4-5,9-10,14-15,18H,2-3,6-8H2,1H3,(H,19,22)(H,20,21);2*1H/t10-,14?,15+;;/m1../s1
InChIKeyOBSQBBXYKUPLOV-FNQYBCCXSA-N
XLogP2.57
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 120939467
(2R,3S)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-2-methylmorpholine-3-carboxamide
CID 120939468
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N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119860413
(2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide
CID 119860394
2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]pentanamide;dihydrochloride
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4-methoxy-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]piperidine-4-carboxamide;dihydrochloride
CID 119860407
2-amino-2-(oxan-4-yl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]acetamide;dihydrochloride
CID 120798817
(2R)-N-[2-[(2S)-oxolan-2-yl]-3H-benzimidazol-5-yl]-2-thiophen-2-ylpropanamide
CID 124506480
N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]morpholine-3-carboxamide;dihydrochloride?
The IUPAC name of (2R,3S)-2-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]morpholine-3-carboxamide;dihydrochloride (CID 120939827) is (2R,3S)-2-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]morpholine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (2R,3S)-2-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]morpholine-3-carboxamide;dihydrochloride?
The canonical SMILES for (2R,3S)-2-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]morpholine-3-carboxamide;dihydrochloride is C[C@H]1OCCN[C@@H]1C(=O)Nc1ccc2nc(C3CCCO3)[nH]c2c1.Cl.Cl.
What is the InChIKey of (2R,3S)-2-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]morpholine-3-carboxamide;dihydrochloride?
The InChIKey is OBSQBBXYKUPLOV-FNQYBCCXSA-N. The full InChI is InChI=1S/C17H22N4O3.2ClH/c1-10-15(18-6-8-23-10)17(22)19-11-4-5-12-13(9-11)21-16(20-12)14-3-2-7-24-14;;/h4-5,9-10,14-15,18H,2-3,6-8H2,1H3,(H,19,22)(H,20,21);2*1H/t10-,14?,15+;;/m1../s1.
What are the key properties of (2R,3S)-2-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]morpholine-3-carboxamide;dihydrochloride?
(2R,3S)-2-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]morpholine-3-carboxamide;dihydrochloride has a molecular weight of 403.31 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]morpholine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120939827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).