1-methyl-3-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]benzimidazol-2-one;hydrochloride

C19H28ClN5O2 — CID 120995124

IUPAC1-methyl-3-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]benzimidazol-2-one;hydrochloride
SMILESCl.Cn1c(=O)n(CCC(=O)N2CCC(N3CCNCC3)C2)c2ccccc21
InChIInChI=1S/C19H27N5O2.ClH/c1-21-16-4-2-3-5-17(16)24(19(21)26)11-7-18(25)23-10-6-15(14-23)22-12-8-20-9-13-22;/h2-5,15,20H,6-14H2,1H3;1H
InChIKeyKBRSMDDSAIOUQK-UHFFFAOYSA-N
MW393.92 g/mol
LogP0.66
Rot. Bonds4

About 1-methyl-3-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]benzimidazol-2-one;hydrochloride

1-methyl-3-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]benzimidazol-2-one;hydrochloride (PubChem CID 120995124) has the molecular formula C19H28ClN5O2 and a molecular weight of 393.92 g/mol. Its IUPAC name is 1-methyl-3-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]benzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name1-methyl-3-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]benzimidazol-2-one;hydrochloride
PubChem CID120995124
Molecular FormulaC19H28ClN5O2
Molecular Weight393.92 g/mol
Exact Mass393.19
IUPAC Name1-methyl-3-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]benzimidazol-2-one;hydrochloride
SMILESCl.Cn1c(=O)n(CCC(=O)N2CCC(N3CCNCC3)C2)c2ccccc21
InChIInChI=1S/C19H27N5O2.ClH/c1-21-16-4-2-3-5-17(16)24(19(21)26)11-7-18(25)23-10-6-15(14-23)22-12-8-20-9-13-22;/h2-5,15,20H,6-14H2,1H3;1H
InChIKeyKBRSMDDSAIOUQK-UHFFFAOYSA-N
XLogP0.66
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

10-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]acridin-9-one;hydrochloride
CID 120996346
4-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]-1,4-benzothiazin-3-one
CID 120994717
4-methyl-4-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)pentan-1-one
CID 120994951
1-[3-(3-ethoxypiperidin-1-yl)-3-oxopropyl]-3-methylbenzimidazol-2-one
CID 56819857
1-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]pyridin-2-one
CID 120994925
N-benzyl-N-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]acetamide
CID 120995809
1-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3-propylbenzimidazol-2-one
CID 119410437
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-piperidin-4-ylpropanamide
CID 119388164
2-(2-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120996651
2-(4-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995454
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119451933
1,3-dimethyl-7-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 120995731

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]benzimidazol-2-one;hydrochloride?
The IUPAC name of 1-methyl-3-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]benzimidazol-2-one;hydrochloride (CID 120995124) is 1-methyl-3-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]benzimidazol-2-one;hydrochloride.
What is the SMILES notation for 1-methyl-3-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]benzimidazol-2-one;hydrochloride?
The canonical SMILES for 1-methyl-3-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]benzimidazol-2-one;hydrochloride is Cl.Cn1c(=O)n(CCC(=O)N2CCC(N3CCNCC3)C2)c2ccccc21.
What is the InChIKey of 1-methyl-3-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]benzimidazol-2-one;hydrochloride?
The InChIKey is KBRSMDDSAIOUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2.ClH/c1-21-16-4-2-3-5-17(16)24(19(21)26)11-7-18(25)23-10-6-15(14-23)22-12-8-20-9-13-22;/h2-5,15,20H,6-14H2,1H3;1H.
What are the key properties of 1-methyl-3-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]benzimidazol-2-one;hydrochloride?
1-methyl-3-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]benzimidazol-2-one;hydrochloride has a molecular weight of 393.92 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]benzimidazol-2-one;hydrochloride is sourced from PubChem (CID 120995124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).