3-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-yn-1-one

C21H19ClN2O3 — CID 122421205

IUPAC3-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-yn-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)C#Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H19ClN2O3/c1-27-19-9-5-17(6-10-19)21(26)24-14-12-23(13-15-24)20(25)11-4-16-2-7-18(22)8-3-16/h2-3,5-10H,12-15H2,1H3
InChIKeyOKDHMLNOFRKFJK-UHFFFAOYSA-N
MW382.85 g/mol
LogP2.68
Rot. Bonds2

About 3-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-yn-1-one

3-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-yn-1-one (PubChem CID 122421205) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-yn-1-one
PubChem CID122421205
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name3-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-yn-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)C#Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H19ClN2O3/c1-27-19-9-5-17(6-10-19)21(26)24-14-12-23(13-15-24)20(25)11-4-16-2-7-18(22)8-3-16/h2-3,5-10H,12-15H2,1H3
InChIKeyOKDHMLNOFRKFJK-UHFFFAOYSA-N
XLogP2.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)-[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]methanone
CID 4073094
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110365515
(4-chlorophenyl)-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 110396841
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17366074
[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38322173
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110359107
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
[4-(2,6-dichlorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113080416
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 108543875
(4-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;oxalic acid
CID 126477379

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-yn-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-yn-1-one (CID 122421205) is 3-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-yn-1-one is COc1ccc(C(=O)N2CCN(C(=O)C#Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-yn-1-one?
The InChIKey is OKDHMLNOFRKFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-27-19-9-5-17(6-10-19)21(26)24-14-12-23(13-15-24)20(25)11-4-16-2-7-18(22)8-3-16/h2-3,5-10H,12-15H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-yn-1-one?
3-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-yn-1-one has a molecular weight of 382.85 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 122421205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).