5-[4-[2-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one

C21H23ClN4O2 — CID 120803473

IUPAC5-[4-[2-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CCNCC1c1cccc(Cl)c1
InChIInChI=1S/C21H23ClN4O2/c22-16-5-2-4-15(12-16)19-13-23-9-10-26(19)20(27)6-1-3-14-7-8-17-18(11-14)25-21(28)24-17/h2,4-5,7-8,11-12,19,23H,1,3,6,9-10,13H2,(H2,24,25,28)
InChIKeyQTLDGLMYCQZFKU-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.01
Rot. Bonds5

About 5-[4-[2-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one

5-[4-[2-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 120803473) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 5-[4-[2-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-[2-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID120803473
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name5-[4-[2-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CCNCC1c1cccc(Cl)c1
InChIInChI=1S/C21H23ClN4O2/c22-16-5-2-4-15(12-16)19-13-23-9-10-26(19)20(27)6-1-3-14-7-8-17-18(11-14)25-21(28)24-17/h2,4-5,7-8,11-12,19,23H,1,3,6,9-10,13H2,(H2,24,25,28)
InChIKeyQTLDGLMYCQZFKU-UHFFFAOYSA-N
XLogP3.01
TPSA80.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-[(2S)-2-methylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
CID 124571200
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120803593
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4-dimethylpentan-1-one;hydrochloride
CID 120803430
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 120803115
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 120802618
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
CID 120802984
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
CID 120802347
[5-[2-(3-chlorophenyl)piperazin-1-yl]-5-oxopentyl]urea;hydrochloride
CID 120803550
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 120802446
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one
CID 120803387
5-[2-(3-chlorophenyl)piperazin-1-yl]-N-ethyl-5-oxopentanamide;hydrochloride
CID 120801869
1-[2-(3-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 120802381

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[4-[2-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one (CID 120803473) is 5-[4-[2-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-[2-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[4-[2-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one is O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CCNCC1c1cccc(Cl)c1.
What is the InChIKey of 5-[4-[2-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is QTLDGLMYCQZFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c22-16-5-2-4-15(12-16)19-13-23-9-10-26(19)20(27)6-1-3-14-7-8-17-18(11-14)25-21(28)24-17/h2,4-5,7-8,11-12,19,23H,1,3,6,9-10,13H2,(H2,24,25,28).
What are the key properties of 5-[4-[2-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
5-[4-[2-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 398.89 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 120803473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).