(3-chloro-4-pyridinyl)-[2-(4-ethylphenyl)piperazin-1-yl]methanone;dihydrochloride

C18H22Cl3N3O — CID 120740616

IUPAC(3-chloro-4-pyridinyl)-[2-(4-ethylphenyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCCc1ccc(C2CNCCN2C(=O)c2ccncc2Cl)cc1.Cl.Cl
InChIInChI=1S/C18H20ClN3O.2ClH/c1-2-13-3-5-14(6-4-13)17-12-21-9-10-22(17)18(23)15-7-8-20-11-16(15)19;;/h3-8,11,17,21H,2,9-10,12H2,1H3;2*1H
InChIKeyWRJLOCJTQPFLHN-UHFFFAOYSA-N
MW402.75 g/mol
LogP3.93
Rot. Bonds3

About (3-chloro-4-pyridinyl)-[2-(4-ethylphenyl)piperazin-1-yl]methanone;dihydrochloride

(3-chloro-4-pyridinyl)-[2-(4-ethylphenyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 120740616) has the molecular formula C18H22Cl3N3O and a molecular weight of 402.75 g/mol. Its IUPAC name is (3-chloro-4-pyridinyl)-[2-(4-ethylphenyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-chloro-4-pyridinyl)-[2-(4-ethylphenyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID120740616
Molecular FormulaC18H22Cl3N3O
Molecular Weight402.75 g/mol
Exact Mass401.08
IUPAC Name(3-chloro-4-pyridinyl)-[2-(4-ethylphenyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCCc1ccc(C2CNCCN2C(=O)c2ccncc2Cl)cc1.Cl.Cl
InChIInChI=1S/C18H20ClN3O.2ClH/c1-2-13-3-5-14(6-4-13)17-12-21-9-10-22(17)18(23)15-7-8-20-11-16(15)19;;/h3-8,11,17,21H,2,9-10,12H2,1H3;2*1H
InChIKeyWRJLOCJTQPFLHN-UHFFFAOYSA-N
XLogP3.93
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.75
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chloro-4-pyridinyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120730350
[2-(4-ethylphenyl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone;hydrochloride
CID 120741506
[2-(2-chlorophenyl)piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 120738818
[2-(4-ethylphenyl)piperazin-1-yl]-imidazo[1,2-a]pyrazin-8-ylmethanone;dihydrochloride
CID 120741050
[2-(4-ethylphenyl)piperazin-1-yl]-(1-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride
CID 120740576
3-[2-(4-ethylphenyl)piperazine-1-carbonyl]-1-methylpyridin-2-one;hydrochloride
CID 120740205
4-[2-(4-ethylphenyl)piperazine-1-carbonyl]benzamide;hydrochloride
CID 120740508
[2-(4-ethylphenyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone;hydrochloride
CID 120740764
cyclohexyl-[2-(4-ethylphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120740582
5-[2-(4-ethylphenyl)piperazine-1-carbonyl]-N-methylpyridine-2-carboxamide;hydrochloride
CID 120741592
cyclopentyl-[2-(4-ethylphenyl)piperazin-1-yl]methanone
CID 120741701
5-[2-(4-ethylphenyl)piperazine-1-carbonyl]-2-methyl-1H-pyridin-4-one
CID 120741559

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-pyridinyl)-[2-(4-ethylphenyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-chloro-4-pyridinyl)-[2-(4-ethylphenyl)piperazin-1-yl]methanone;dihydrochloride (CID 120740616) is (3-chloro-4-pyridinyl)-[2-(4-ethylphenyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-chloro-4-pyridinyl)-[2-(4-ethylphenyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-chloro-4-pyridinyl)-[2-(4-ethylphenyl)piperazin-1-yl]methanone;dihydrochloride is CCc1ccc(C2CNCCN2C(=O)c2ccncc2Cl)cc1.Cl.Cl.
What is the InChIKey of (3-chloro-4-pyridinyl)-[2-(4-ethylphenyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is WRJLOCJTQPFLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O.2ClH/c1-2-13-3-5-14(6-4-13)17-12-21-9-10-22(17)18(23)15-7-8-20-11-16(15)19;;/h3-8,11,17,21H,2,9-10,12H2,1H3;2*1H.
What are the key properties of (3-chloro-4-pyridinyl)-[2-(4-ethylphenyl)piperazin-1-yl]methanone;dihydrochloride?
(3-chloro-4-pyridinyl)-[2-(4-ethylphenyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 402.75 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-pyridinyl)-[2-(4-ethylphenyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120740616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).