[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride

C16H24Cl3N3O2 — CID 119831321

IUPAC[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(C1CC(O)CN1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H22ClN3O2.2ClH/c17-13-3-1-12(2-4-13)11-19-5-7-20(8-6-19)16(22)15-9-14(21)10-18-15;;/h1-4,14-15,18,21H,5-11H2;2*1H
InChIKeyGQQPEGYYVQZNMM-UHFFFAOYSA-N
MW396.75 g/mol
LogP1.55
Rot. Bonds3

About [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride (PubChem CID 119831321) has the molecular formula C16H24Cl3N3O2 and a molecular weight of 396.75 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
PubChem CID119831321
Molecular FormulaC16H24Cl3N3O2
Molecular Weight396.75 g/mol
Exact Mass395.09
IUPAC Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(C1CC(O)CN1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H22ClN3O2.2ClH/c17-13-3-1-12(2-4-13)11-19-5-7-20(8-6-19)16(22)15-9-14(21)10-18-15;;/h1-4,14-15,18,21H,5-11H2;2*1H
InChIKeyGQQPEGYYVQZNMM-UHFFFAOYSA-N
XLogP1.55
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.75
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 124683941
(4-hydroxypyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119838208
(2R,4R)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 124701668
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 119838980
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 119838937
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 43501363
(4R)-4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]imidazolidin-2-one
CID 97078057
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
CID 119872735
(4-hydroxypyrrolidin-2-yl)-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 119837405
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119833167
(4-hydroxypyrrolidin-2-yl)-[4-[(5-phenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119882164
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride
CID 119756686

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride?
The IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride (CID 119831321) is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride is Cl.Cl.O=C(C1CC(O)CN1)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride?
The InChIKey is GQQPEGYYVQZNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2.2ClH/c17-13-3-1-12(2-4-13)11-19-5-7-20(8-6-19)16(22)15-9-14(21)10-18-15;;/h1-4,14-15,18,21H,5-11H2;2*1H.
What are the key properties of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride?
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride has a molecular weight of 396.75 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride is sourced from PubChem (CID 119831321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).