2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride

C18H21Cl2N3O2 — CID 52988489

IUPAC2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C18H20ClN3O2.ClH/c19-16-1-3-17(4-2-16)24-14-18(23)22-11-9-21(10-12-22)13-15-5-7-20-8-6-15;/h1-8H,9-14H2;1H
InChIKeyBROAKNXCMZCEQQ-UHFFFAOYSA-N
MW382.29 g/mol
LogP2.88
Rot. Bonds5

About 2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride

2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride (PubChem CID 52988489) has the molecular formula C18H21Cl2N3O2 and a molecular weight of 382.29 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
PubChem CID52988489
Molecular FormulaC18H21Cl2N3O2
Molecular Weight382.29 g/mol
Exact Mass381.10
IUPAC Name2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C18H20ClN3O2.ClH/c19-16-1-3-17(4-2-16)24-14-18(23)22-11-9-21(10-12-22)13-15-5-7-20-8-6-15;/h1-8H,9-14H2;1H
InChIKeyBROAKNXCMZCEQQ-UHFFFAOYSA-N
XLogP2.88
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984309
2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 39867855
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878289
2-(2,3-dihydro-1H-inden-5-yloxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 9226254
1-[4-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethoxy]phenyl]pyrrolidin-2-one
CID 55429669
2-(4-chlorophenoxy)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19293287
1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;hydrochloride
CID 171151135
2-(4-chlorophenoxy)-1-[4-[(5-methyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 71989109
2-(4-chlorophenoxy)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride
CID 71782661
1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid
CID 90483833
2-(3-chlorophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984584
2-(4-chlorophenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366047

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride (CID 52988489) is 2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride is Cl.O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is BROAKNXCMZCEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2.ClH/c19-16-1-3-17(4-2-16)24-14-18(23)22-11-9-21(10-12-22)13-15-5-7-20-8-6-15;/h1-8H,9-14H2;1H.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride?
2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 382.29 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 52988489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).