5-(1,3-dioxolan-2-ylmethyl)-3-methyl-1-piperazin-1-ylbenzimidazol-2-one

C16H22N4O3 — CID 175872542

IUPAC5-(1,3-dioxolan-2-ylmethyl)-3-methyl-1-piperazin-1-ylbenzimidazol-2-one
SMILESCn1c(=O)n(N2CCNCC2)c2ccc(CC3OCCO3)cc21
InChIInChI=1S/C16H22N4O3/c1-18-14-10-12(11-15-22-8-9-23-15)2-3-13(14)20(16(18)21)19-6-4-17-5-7-19/h2-3,10,15,17H,4-9,11H2,1H3
InChIKeyYPCMVFXHCWNMPV-UHFFFAOYSA-N
MW318.38 g/mol
LogP-0.20
Rot. Bonds3

About 5-(1,3-dioxolan-2-ylmethyl)-3-methyl-1-piperazin-1-ylbenzimidazol-2-one

5-(1,3-dioxolan-2-ylmethyl)-3-methyl-1-piperazin-1-ylbenzimidazol-2-one (PubChem CID 175872542) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-ylmethyl)-3-methyl-1-piperazin-1-ylbenzimidazol-2-one.

Molecular Properties

Compound Name5-(1,3-dioxolan-2-ylmethyl)-3-methyl-1-piperazin-1-ylbenzimidazol-2-one
PubChem CID175872542
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name5-(1,3-dioxolan-2-ylmethyl)-3-methyl-1-piperazin-1-ylbenzimidazol-2-one
SMILESCn1c(=O)n(N2CCNCC2)c2ccc(CC3OCCO3)cc21
InChIInChI=1S/C16H22N4O3/c1-18-14-10-12(11-15-22-8-9-23-15)2-3-13(14)20(16(18)21)19-6-4-17-5-7-19/h2-3,10,15,17H,4-9,11H2,1H3
InChIKeyYPCMVFXHCWNMPV-UHFFFAOYSA-N
XLogP-0.20
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-5-(2-piperazin-1-ylethyl)benzimidazol-2-one
CID 96680180
1,3-dimethyl-5-(piperidin-3-ylmethyl)benzimidazol-2-one
CID 82500378
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]oxolane-2-carboxamide
CID 110785343
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetic acid
CID 45157012
1,3-dimethyl-5-[2-oxo-2-(4-pentanoylpiperazin-1-yl)ethyl]benzimidazol-2-one
CID 110800794
3-[3-methyl-2-oxo-5-(2-piperazin-1-ylethyl)benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 175889280
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]cyclohexanecarboxamide
CID 110785342
6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one
CID 116925346
5-[(tert-butylamino)methyl]-1,3-dimethylbenzimidazol-2-one
CID 6472192
3-methyl-6-(piperidin-4-ylmethyl)-1H-benzimidazol-2-one
CID 117365590
5-[(cyclopentylamino)methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 6472338
5-[2-(1,4-diazepan-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 98033822

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxolan-2-ylmethyl)-3-methyl-1-piperazin-1-ylbenzimidazol-2-one?
The IUPAC name of 5-(1,3-dioxolan-2-ylmethyl)-3-methyl-1-piperazin-1-ylbenzimidazol-2-one (CID 175872542) is 5-(1,3-dioxolan-2-ylmethyl)-3-methyl-1-piperazin-1-ylbenzimidazol-2-one.
What is the SMILES notation for 5-(1,3-dioxolan-2-ylmethyl)-3-methyl-1-piperazin-1-ylbenzimidazol-2-one?
The canonical SMILES for 5-(1,3-dioxolan-2-ylmethyl)-3-methyl-1-piperazin-1-ylbenzimidazol-2-one is Cn1c(=O)n(N2CCNCC2)c2ccc(CC3OCCO3)cc21.
What is the InChIKey of 5-(1,3-dioxolan-2-ylmethyl)-3-methyl-1-piperazin-1-ylbenzimidazol-2-one?
The InChIKey is YPCMVFXHCWNMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-18-14-10-12(11-15-22-8-9-23-15)2-3-13(14)20(16(18)21)19-6-4-17-5-7-19/h2-3,10,15,17H,4-9,11H2,1H3.
What are the key properties of 5-(1,3-dioxolan-2-ylmethyl)-3-methyl-1-piperazin-1-ylbenzimidazol-2-one?
5-(1,3-dioxolan-2-ylmethyl)-3-methyl-1-piperazin-1-ylbenzimidazol-2-one has a molecular weight of 318.38 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxolan-2-ylmethyl)-3-methyl-1-piperazin-1-ylbenzimidazol-2-one is sourced from PubChem (CID 175872542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).