[(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone

C21H23ClN4O — CID 137371987

IUPAC[(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone
SMILESCc1c(C(=O)N2CC/C(=C\C#Cc3cccc(Cl)c3)C(C)(C)C2)nnn1C
InChIInChI=1S/C21H23ClN4O/c1-15-19(23-24-25(15)4)20(27)26-12-11-17(21(2,3)14-26)9-5-7-16-8-6-10-18(22)13-16/h6,8-10,13H,11-12,14H2,1-4H3/b17-9+
InChIKeySEUIEOACLWXGGZ-RQZCQDPDSA-N
MW382.90 g/mol
LogP3.63
Rot. Bonds1

About [(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone

[(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone (PubChem CID 137371987) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is [(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone
PubChem CID137371987
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name[(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone
SMILESCc1c(C(=O)N2CC/C(=C\C#Cc3cccc(Cl)c3)C(C)(C)C2)nnn1C
InChIInChI=1S/C21H23ClN4O/c1-15-19(23-24-25(15)4)20(27)26-12-11-17(21(2,3)14-26)9-5-7-16-8-6-10-18(22)13-16/h6,8-10,13H,11-12,14H2,1-4H3/b17-9+
InChIKeySEUIEOACLWXGGZ-RQZCQDPDSA-N
XLogP3.63
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)-[(4E)-3,3-dimethyl-4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]methanone
CID 137371969
(3-chlorophenyl)-[(3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidin-1-yl]methanone
CID 137386221
[(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-difluoropiperidin-1-yl]-(4-methoxy-2-pyridinyl)methanone
CID 137372009
1-(3-chlorophenyl)-2-[(4E)-4-[3-(3-hydroxyphenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]ethanone
CID 142509071
[2-(3-chlorophenyl)-5-methyltriazol-4-yl]-(2,2-dimethylmorpholin-4-yl)methanone
CID 35021738
5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid
CID 82207586
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 69316749
(5-bromo-3-pyridinyl)-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]methanone
CID 69320642
[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 55870848
[3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazol-6-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 121434121
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]methanone
CID 120817432
3-(3-chlorophenyl)prop-2-ynamide
CID 22355190

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone?
The IUPAC name of [(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone (CID 137371987) is [(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone.
What is the SMILES notation for [(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone?
The canonical SMILES for [(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone is Cc1c(C(=O)N2CC/C(=C\C#Cc3cccc(Cl)c3)C(C)(C)C2)nnn1C.
What is the InChIKey of [(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone?
The InChIKey is SEUIEOACLWXGGZ-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-15-19(23-24-25(15)4)20(27)26-12-11-17(21(2,3)14-26)9-5-7-16-8-6-10-18(22)13-16/h6,8-10,13H,11-12,14H2,1-4H3/b17-9+.
What are the key properties of [(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone?
[(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone has a molecular weight of 382.90 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone is sourced from PubChem (CID 137371987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).