[4-[C-[2-(3-chlorophenyl)ethynyl]-N-methylcarbonimidoyl]-3-methylidenepiperazin-1-yl]-(3-methylphenyl)methanone

C23H22ClN3O — CID 153328618

IUPAC[4-[C-[2-(3-chlorophenyl)ethynyl]-N-methylcarbonimidoyl]-3-methylidenepiperazin-1-yl]-(3-methylphenyl)methanone
SMILESC=C1CN(C(=O)c2cccc(C)c2)CCN1/C(C#Cc1cccc(Cl)c1)=N/C
InChIInChI=1S/C23H22ClN3O/c1-17-6-4-8-20(14-17)23(28)26-12-13-27(18(2)16-26)22(25-3)11-10-19-7-5-9-21(24)15-19/h4-9,14-15H,2,12-13,16H2,1,3H3/b25-22+
InChIKeySDWFLBQHAMZBCX-YYDJUVGSSA-N
MW391.90 g/mol
LogP4.00
Rot. Bonds1

About [4-[C-[2-(3-chlorophenyl)ethynyl]-N-methylcarbonimidoyl]-3-methylidenepiperazin-1-yl]-(3-methylphenyl)methanone

[4-[C-[2-(3-chlorophenyl)ethynyl]-N-methylcarbonimidoyl]-3-methylidenepiperazin-1-yl]-(3-methylphenyl)methanone (PubChem CID 153328618) has the molecular formula C23H22ClN3O and a molecular weight of 391.90 g/mol. Its IUPAC name is [4-[C-[2-(3-chlorophenyl)ethynyl]-N-methylcarbonimidoyl]-3-methylidenepiperazin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[C-[2-(3-chlorophenyl)ethynyl]-N-methylcarbonimidoyl]-3-methylidenepiperazin-1-yl]-(3-methylphenyl)methanone
PubChem CID153328618
Molecular FormulaC23H22ClN3O
Molecular Weight391.90 g/mol
Exact Mass391.15
IUPAC Name[4-[C-[2-(3-chlorophenyl)ethynyl]-N-methylcarbonimidoyl]-3-methylidenepiperazin-1-yl]-(3-methylphenyl)methanone
SMILESC=C1CN(C(=O)c2cccc(C)c2)CCN1/C(C#Cc1cccc(Cl)c1)=N/C
InChIInChI=1S/C23H22ClN3O/c1-17-6-4-8-20(14-17)23(28)26-12-13-27(18(2)16-26)22(25-3)11-10-19-7-5-9-21(24)15-19/h4-9,14-15H,2,12-13,16H2,1,3H3/b25-22+
InChIKeySDWFLBQHAMZBCX-YYDJUVGSSA-N
XLogP4.00
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(2,5-dichlorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113080273
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113080334
[4-(2,4-dichlorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113080198
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
(3,4-dichlorophenyl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 39565886
(3-chlorophenyl)-[(4E)-3,3-dimethyl-4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]methanone
CID 137371969
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818383
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 99184957
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
[4-(2-chloro-4,6-dimethylphenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113077014
[4-(3-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 84513805
6-(3-chlorobenzoyl)-2-(3-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135622545

Frequently Asked Questions

What is the IUPAC name of [4-[C-[2-(3-chlorophenyl)ethynyl]-N-methylcarbonimidoyl]-3-methylidenepiperazin-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-[C-[2-(3-chlorophenyl)ethynyl]-N-methylcarbonimidoyl]-3-methylidenepiperazin-1-yl]-(3-methylphenyl)methanone (CID 153328618) is [4-[C-[2-(3-chlorophenyl)ethynyl]-N-methylcarbonimidoyl]-3-methylidenepiperazin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-[C-[2-(3-chlorophenyl)ethynyl]-N-methylcarbonimidoyl]-3-methylidenepiperazin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-[C-[2-(3-chlorophenyl)ethynyl]-N-methylcarbonimidoyl]-3-methylidenepiperazin-1-yl]-(3-methylphenyl)methanone is C=C1CN(C(=O)c2cccc(C)c2)CCN1/C(C#Cc1cccc(Cl)c1)=N/C.
What is the InChIKey of [4-[C-[2-(3-chlorophenyl)ethynyl]-N-methylcarbonimidoyl]-3-methylidenepiperazin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is SDWFLBQHAMZBCX-YYDJUVGSSA-N. The full InChI is InChI=1S/C23H22ClN3O/c1-17-6-4-8-20(14-17)23(28)26-12-13-27(18(2)16-26)22(25-3)11-10-19-7-5-9-21(24)15-19/h4-9,14-15H,2,12-13,16H2,1,3H3/b25-22+.
What are the key properties of [4-[C-[2-(3-chlorophenyl)ethynyl]-N-methylcarbonimidoyl]-3-methylidenepiperazin-1-yl]-(3-methylphenyl)methanone?
[4-[C-[2-(3-chlorophenyl)ethynyl]-N-methylcarbonimidoyl]-3-methylidenepiperazin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 391.90 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[C-[2-(3-chlorophenyl)ethynyl]-N-methylcarbonimidoyl]-3-methylidenepiperazin-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 153328618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).