1-[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one

C22H22ClN3O — CID 75118878

IUPAC1-[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1Cl)N1CCC(Cn2cnc3ccccc32)CC1
InChIInChI=1S/C22H22ClN3O/c23-19-6-2-1-5-18(19)9-10-22(27)25-13-11-17(12-14-25)15-26-16-24-20-7-3-4-8-21(20)26/h1-10,16-17H,11-15H2
InChIKeyILZRXFGJIPARRS-UHFFFAOYSA-N
MW379.89 g/mol
LogP4.64
Rot. Bonds4

About 1-[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one

1-[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one (PubChem CID 75118878) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is 1-[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
PubChem CID75118878
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name1-[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1Cl)N1CCC(Cn2cnc3ccccc32)CC1
InChIInChI=1S/C22H22ClN3O/c23-19-6-2-1-5-18(19)9-10-22(27)25-13-11-17(12-14-25)15-26-16-24-20-7-3-4-8-21(20)26/h1-10,16-17H,11-15H2
InChIKeyILZRXFGJIPARRS-UHFFFAOYSA-N
XLogP4.64
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(benzimidazol-1-ylmethyl)cyclohexane-1-carboxylic acid
CID 172582070
(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 9218753
(E)-3-(2-chlorophenyl)-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]prop-2-en-1-one
CID 90566244
[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
CID 71780826
(E)-1-[4-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 154845277
1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 71961008
3-(2-chlorophenyl)-1-[4-(1,2,5-thiadiazol-3-yloxy)piperidin-1-yl]prop-2-en-1-one
CID 171137353
(E)-3-(2-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 966115
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26202249
(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 880034
3-(2-chlorophenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 2891510
1-[[1-[(4-iodophenyl)methyl]piperidin-4-yl]methyl]benzimidazole
CID 57328320

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one (CID 75118878) is 1-[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one is O=C(C=Cc1ccccc1Cl)N1CCC(Cn2cnc3ccccc32)CC1.
What is the InChIKey of 1-[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The InChIKey is ILZRXFGJIPARRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/c23-19-6-2-1-5-18(19)9-10-22(27)25-13-11-17(12-14-25)15-26-16-24-20-7-3-4-8-21(20)26/h1-10,16-17H,11-15H2.
What are the key properties of 1-[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
1-[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one has a molecular weight of 379.89 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 75118878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).