4-amino-3-methoxy-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride

C16H24Cl2N4O3 — CID 120595805

IUPAC4-amino-3-methoxy-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride
SMILESCOC(CN)CC(=O)Nc1ccc2nc(C3CCCO3)[nH]c2c1.Cl.Cl
InChIInChI=1S/C16H22N4O3.2ClH/c1-22-11(9-17)8-15(21)18-10-4-5-12-13(7-10)20-16(19-12)14-3-2-6-23-14;;/h4-5,7,11,14H,2-3,6,8-9,17H2,1H3,(H,18,21)(H,19,20);2*1H
InChIKeyMGHQJGIWQQIBLC-UHFFFAOYSA-N
MW391.30 g/mol
LogP2.56
Rot. Bonds6

About 4-amino-3-methoxy-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride

4-amino-3-methoxy-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride (PubChem CID 120595805) has the molecular formula C16H24Cl2N4O3 and a molecular weight of 391.30 g/mol. Its IUPAC name is 4-amino-3-methoxy-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride.

Molecular Properties

Compound Name4-amino-3-methoxy-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride
PubChem CID120595805
Molecular FormulaC16H24Cl2N4O3
Molecular Weight391.30 g/mol
Exact Mass390.12
IUPAC Name4-amino-3-methoxy-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride
SMILESCOC(CN)CC(=O)Nc1ccc2nc(C3CCCO3)[nH]c2c1.Cl.Cl
InChIInChI=1S/C16H22N4O3.2ClH/c1-22-11(9-17)8-15(21)18-10-4-5-12-13(7-10)20-16(19-12)14-3-2-6-23-14;;/h4-5,7,11,14H,2-3,6,8-9,17H2,1H3,(H,18,21)(H,19,20);2*1H
InChIKeyMGHQJGIWQQIBLC-UHFFFAOYSA-N
XLogP2.56
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride
CID 119860393
2-(cyclopropylmethylamino)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]acetamide
CID 119860392
2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]pentanamide;dihydrochloride
CID 119860409
2-(2-methoxyphenyl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]acetamide
CID 47825848
(2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide
CID 119860394
2-methyl-3-(methylamino)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide
CID 119860398
N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119860413
2-amino-2-(oxan-4-yl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]acetamide;dihydrochloride
CID 120798817
3-(3,4-dimethoxyphenyl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide
CID 47825850
2-(4-chlorophenoxy)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]acetamide
CID 47826024
N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]piperidine-4-carboxamide;dihydrochloride
CID 119860353
4-methoxy-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]piperidine-4-carboxamide;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride?
The IUPAC name of 4-amino-3-methoxy-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride (CID 120595805) is 4-amino-3-methoxy-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride.
What is the SMILES notation for 4-amino-3-methoxy-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride?
The canonical SMILES for 4-amino-3-methoxy-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride is COC(CN)CC(=O)Nc1ccc2nc(C3CCCO3)[nH]c2c1.Cl.Cl.
What is the InChIKey of 4-amino-3-methoxy-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride?
The InChIKey is MGHQJGIWQQIBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3.2ClH/c1-22-11(9-17)8-15(21)18-10-4-5-12-13(7-10)20-16(19-12)14-3-2-6-23-14;;/h4-5,7,11,14H,2-3,6,8-9,17H2,1H3,(H,18,21)(H,19,20);2*1H.
What are the key properties of 4-amino-3-methoxy-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride?
4-amino-3-methoxy-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride has a molecular weight of 391.30 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride is sourced from PubChem (CID 120595805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).