[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride

C18H25ClN4O4 — CID 70619263

IUPAC[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride
SMILESCOc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)[nH]c2cc1OC.Cl
InChIInChI=1S/C18H24N4O4.ClH/c1-24-15-10-12-13(11-16(15)25-2)20-18(19-12)22-7-5-21(6-8-22)17(23)14-4-3-9-26-14;/h10-11,14H,3-9H2,1-2H3,(H,19,20);1H
InChIKeyMMDYFDUKUVRWDK-UHFFFAOYSA-N
MW396.88 g/mol
LogP1.83
Rot. Bonds4

About [4-(5,6-dimethoxy-1H-benzimidazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride

[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride (PubChem CID 70619263) has the molecular formula C18H25ClN4O4 and a molecular weight of 396.88 g/mol. Its IUPAC name is [4-(5,6-dimethoxy-1H-benzimidazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride
PubChem CID70619263
Molecular FormulaC18H25ClN4O4
Molecular Weight396.88 g/mol
Exact Mass396.16
IUPAC Name[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride
SMILESCOc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)[nH]c2cc1OC.Cl
InChIInChI=1S/C18H24N4O4.ClH/c1-24-15-10-12-13(11-16(15)25-2)20-18(19-12)22-7-5-21(6-8-22)17(23)14-4-3-9-26-14;/h10-11,14H,3-9H2,1-2H3,(H,19,20);1H
InChIKeyMMDYFDUKUVRWDK-UHFFFAOYSA-N
XLogP1.83
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 15818184
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrobromide;hydrochloride
CID 140517129
[4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone chloride
CID 135958608
[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 82533904
[4-(2-methoxy-4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 110807146
[4-(4-amino-7-fluoro-6-methoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 66546959
1-(3,4-dimethoxyphenyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110368785
4-methoxy-1-methyl-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyridin-2-one
CID 126852228
[3-(3,4-dimethoxyphenyl)-4-methylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 110293371
[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 99780038
N-cyano-N'-(3,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 151289623
N-(4-chloro-2,5-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 55695606

Frequently Asked Questions

What is the IUPAC name of [4-(5,6-dimethoxy-1H-benzimidazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride?
The IUPAC name of [4-(5,6-dimethoxy-1H-benzimidazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride (CID 70619263) is [4-(5,6-dimethoxy-1H-benzimidazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(5,6-dimethoxy-1H-benzimidazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride?
The canonical SMILES for [4-(5,6-dimethoxy-1H-benzimidazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride is COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)[nH]c2cc1OC.Cl.
What is the InChIKey of [4-(5,6-dimethoxy-1H-benzimidazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride?
The InChIKey is MMDYFDUKUVRWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4.ClH/c1-24-15-10-12-13(11-16(15)25-2)20-18(19-12)22-7-5-21(6-8-22)17(23)14-4-3-9-26-14;/h10-11,14H,3-9H2,1-2H3,(H,19,20);1H.
What are the key properties of [4-(5,6-dimethoxy-1H-benzimidazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride?
[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride has a molecular weight of 396.88 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,6-dimethoxy-1H-benzimidazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride is sourced from PubChem (CID 70619263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).