1-(4-chlorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone

C20H21ClN4O — CID 644473

IUPAC1-(4-chlorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone
SMILESCc1ccc2c(c1)nnn2C1CCN(CC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClN4O/c1-14-2-7-19-18(12-14)22-23-25(19)17-8-10-24(11-9-17)13-20(26)15-3-5-16(21)6-4-15/h2-7,12,17H,8-11,13H2,1H3
InChIKeyBGIICOPPZAXIRZ-UHFFFAOYSA-N
MW368.87 g/mol
LogP3.91
Rot. Bonds4

About 1-(4-chlorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone

1-(4-chlorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone (PubChem CID 644473) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone
PubChem CID644473
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name1-(4-chlorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone
SMILESCc1ccc2c(c1)nnn2C1CCN(CC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClN4O/c1-14-2-7-19-18(12-14)22-23-25(19)17-8-10-24(11-9-17)13-20(26)15-3-5-16(21)6-4-15/h2-7,12,17H,8-11,13H2,1H3
InChIKeyBGIICOPPZAXIRZ-UHFFFAOYSA-N
XLogP3.91
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(2-oxidanylidene-1~{H}-pyridin-3-yl)phenyl]ethanamide
CID 156026028
2-(1H-1,2,3-Benzotriazol-1-yl)-1-phenylethan-1-one
CID 761839
2-(Benzotriazol-1-yl)-1-[4-(diethylamino)phenyl]ethanone
CID 15959243
C19H14BrClN4O
CID 16682320
2-(Benzotriazol-1-yl)-1-(4-chlorophenyl)ethanone
CID 677475
2-(Benzotriazol-1-yl)-1-(4-dimethylaminophenyl)ethanone
CID 15959247
1-Methyl-3-(2-oxo-2-phenylethyl)-1H-1,2,3-benzotriazol-1-ium bromide
CID 11759359
(2-Fluorophenyl)-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]methanone
CID 1469752
N-(5-chloro-2-methylphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 4794261
N-(3-chlorophenyl)-1-ethyl-1H-1,2,3-benzotriazole-5-carboxamide
CID 16024892
(1-Methylbenzotriazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 976394
(E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 24970964

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone (CID 644473) is 1-(4-chlorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone is Cc1ccc2c(c1)nnn2C1CCN(CC(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone?
The InChIKey is BGIICOPPZAXIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-14-2-7-19-18(12-14)22-23-25(19)17-8-10-24(11-9-17)13-20(26)15-3-5-16(21)6-4-15/h2-7,12,17H,8-11,13H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone?
1-(4-chlorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone has a molecular weight of 368.87 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 644473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).