5-(6-chloro-5-piperidin-1-ylcyclohexen-1-yl)-1,3-dihydrobenzimidazol-2-one

C18H22ClN3O — CID 163707745

IUPAC5-(6-chloro-5-piperidin-1-ylcyclohexen-1-yl)-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C3=CCCC(N4CCCCC4)C3Cl)cc2[nH]1
InChIInChI=1S/C18H22ClN3O/c19-17-13(5-4-6-16(17)22-9-2-1-3-10-22)12-7-8-14-15(11-12)21-18(23)20-14/h5,7-8,11,16-17H,1-4,6,9-10H2,(H2,20,21,23)
InChIKeyKGNXJKHMMFDZDJ-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.50
Rot. Bonds2

About 5-(6-chloro-5-piperidin-1-ylcyclohexen-1-yl)-1,3-dihydrobenzimidazol-2-one

5-(6-chloro-5-piperidin-1-ylcyclohexen-1-yl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 163707745) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is 5-(6-chloro-5-piperidin-1-ylcyclohexen-1-yl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(6-chloro-5-piperidin-1-ylcyclohexen-1-yl)-1,3-dihydrobenzimidazol-2-one
PubChem CID163707745
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name5-(6-chloro-5-piperidin-1-ylcyclohexen-1-yl)-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C3=CCCC(N4CCCCC4)C3Cl)cc2[nH]1
InChIInChI=1S/C18H22ClN3O/c19-17-13(5-4-6-16(17)22-9-2-1-3-10-22)12-7-8-14-15(11-12)21-18(23)20-14/h5,7-8,11,16-17H,1-4,6,9-10H2,(H2,20,21,23)
InChIKeyKGNXJKHMMFDZDJ-UHFFFAOYSA-N
XLogP3.50
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[2,6-dichloro-3-(piperidin-1-ylmethyl)phenyl]-1,3-dihydrobenzimidazol-2-one
CID 122656627
5-(3-bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)-1,3-dihydrobenzimidazol-2-one
CID 84609551
6-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1,4-dihydroquinoxaline-2,3-dione
CID 82824593
5-(3-methyl-1,2,3,4-tetrahydropyridin-6-yl)-1,3-dihydrobenzimidazol-2-one
CID 164752975
5-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 8778115
5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
CID 11933540
2-cyclohexyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetic acid
CID 82502145
5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 154591714
5-[cyclohexyl(hydroxy)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61087315
5-[cyclooctyl(hydroxy)methyl]-1,3-dihydrobenzimidazol-2-one
CID 65023133
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-piperidin-1-ylpropanamide
CID 22109568
5-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-1,3-dihydrobenzimidazol-2-one
CID 116879606

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-5-piperidin-1-ylcyclohexen-1-yl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-(6-chloro-5-piperidin-1-ylcyclohexen-1-yl)-1,3-dihydrobenzimidazol-2-one (CID 163707745) is 5-(6-chloro-5-piperidin-1-ylcyclohexen-1-yl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-(6-chloro-5-piperidin-1-ylcyclohexen-1-yl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-(6-chloro-5-piperidin-1-ylcyclohexen-1-yl)-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(C3=CCCC(N4CCCCC4)C3Cl)cc2[nH]1.
What is the InChIKey of 5-(6-chloro-5-piperidin-1-ylcyclohexen-1-yl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is KGNXJKHMMFDZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O/c19-17-13(5-4-6-16(17)22-9-2-1-3-10-22)12-7-8-14-15(11-12)21-18(23)20-14/h5,7-8,11,16-17H,1-4,6,9-10H2,(H2,20,21,23).
What are the key properties of 5-(6-chloro-5-piperidin-1-ylcyclohexen-1-yl)-1,3-dihydrobenzimidazol-2-one?
5-(6-chloro-5-piperidin-1-ylcyclohexen-1-yl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 331.85 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-5-piperidin-1-ylcyclohexen-1-yl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 163707745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).