(2-chloro-5-phenylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

C21H25Cl2N3O — CID 120997706

IUPAC(2-chloro-5-phenylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc(-c2ccccc2)ccc1Cl)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C21H24ClN3O.ClH/c22-20-7-6-17(16-4-2-1-3-5-16)14-19(20)21(26)25-11-8-18(15-25)24-12-9-23-10-13-24;/h1-7,14,18,23H,8-13,15H2;1H
InChIKeyQUSFIVQKOSKXEF-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.55
Rot. Bonds3

About (2-chloro-5-phenylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

(2-chloro-5-phenylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120997706) has the molecular formula C21H25Cl2N3O and a molecular weight of 406.36 g/mol. Its IUPAC name is (2-chloro-5-phenylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(2-chloro-5-phenylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120997706
Molecular FormulaC21H25Cl2N3O
Molecular Weight406.36 g/mol
Exact Mass405.14
IUPAC Name(2-chloro-5-phenylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc(-c2ccccc2)ccc1Cl)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C21H24ClN3O.ClH/c22-20-7-6-17(16-4-2-1-3-5-16)14-19(20)21(26)25-11-8-18(15-25)24-12-9-23-10-13-24;/h1-7,14,18,23H,8-13,15H2;1H
InChIKeyQUSFIVQKOSKXEF-UHFFFAOYSA-N
XLogP3.55
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997116
(2-bromophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995656
(4-chloro-2-fluorophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995650
1-(2-chloro-5-phenylbenzoyl)piperidine-4-carboxylic acid
CID 119349827
(4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996486
(2-chloro-4-fluoro-5-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996493
(2-chloro-5-phenylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 119472210
(2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996871
(2-chloro-5-phenylphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613032
2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995158
(3-anilinophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997391
(5-chloro-2-ethylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997656

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-phenylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of (2-chloro-5-phenylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120997706) is (2-chloro-5-phenylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (2-chloro-5-phenylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for (2-chloro-5-phenylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is Cl.O=C(c1cc(-c2ccccc2)ccc1Cl)N1CCC(N2CCNCC2)C1.
What is the InChIKey of (2-chloro-5-phenylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is QUSFIVQKOSKXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O.ClH/c22-20-7-6-17(16-4-2-1-3-5-16)14-19(20)21(26)25-11-8-18(15-25)24-12-9-23-10-13-24;/h1-7,14,18,23H,8-13,15H2;1H.
What are the key properties of (2-chloro-5-phenylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
(2-chloro-5-phenylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 406.36 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-phenylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120997706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).