1-[(3-chlorophenyl)methyl]-4-cyclohexylpiperazine;oxalic acid

C19H27ClN2O4 — CID 2879308

IUPAC1-[(3-chlorophenyl)methyl]-4-cyclohexylpiperazine;oxalic acid
SMILESClc1cccc(CN2CCN(C3CCCCC3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H25ClN2.C2H2O4/c18-16-6-4-5-15(13-16)14-19-9-11-20(12-10-19)17-7-2-1-3-8-17;3-1(4)2(5)6/h4-6,13,17H,1-3,7-12,14H2;(H,3,4)(H,5,6)
InChIKeyNQEDESCBLRJAFV-UHFFFAOYSA-N
MW382.89 g/mol
LogP2.95
Rot. Bonds3

About 1-[(3-chlorophenyl)methyl]-4-cyclohexylpiperazine;oxalic acid

1-[(3-chlorophenyl)methyl]-4-cyclohexylpiperazine;oxalic acid (PubChem CID 2879308) has the molecular formula C19H27ClN2O4 and a molecular weight of 382.89 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-cyclohexylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-cyclohexylpiperazine;oxalic acid
PubChem CID2879308
Molecular FormulaC19H27ClN2O4
Molecular Weight382.89 g/mol
Exact Mass382.17
IUPAC Name1-[(3-chlorophenyl)methyl]-4-cyclohexylpiperazine;oxalic acid
SMILESClc1cccc(CN2CCN(C3CCCCC3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H25ClN2.C2H2O4/c18-16-6-4-5-15(13-16)14-19-9-11-20(12-10-19)17-7-2-1-3-8-17;3-1(4)2(5)6/h4-6,13,17H,1-3,7-12,14H2;(H,3,4)(H,5,6)
InChIKeyNQEDESCBLRJAFV-UHFFFAOYSA-N
XLogP2.95
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[(3-chlorophenyl)methyl]-4-cyclohexylpiperazine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cetirizine
CID 2678
Cetirizine Hydrochloride
CID 55182
Levocetirizine Dihydrochloride
CID 9955977
Levocetirizine
CID 1549000
(S)-Cetirizine
CID 150716
2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid hydrochloride
CID 9551858
Acetic acid, (2-(2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)ethoxy)-, dihydrochloride
CID 3068853
Cetirizine dihydrochloride, (S)-
CID 11754067
1-(4-Chlorobenzyl)-4-(3-methylbenzyl)piperazine oxalate
CID 2874471
1-[4-(4-Chloro-benzyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 2880185
N-benzyl-1-[(3-chlorophenyl)methyl]-N-methylpiperidine-3-carboxamide;oxalic acid
CID 16193085
1-(2-Chlorobenzyl)-4-(phenylacetyl)piperazine
CID 17366421

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-cyclohexylpiperazine;oxalic acid?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-cyclohexylpiperazine;oxalic acid (CID 2879308) is 1-[(3-chlorophenyl)methyl]-4-cyclohexylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-cyclohexylpiperazine;oxalic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-cyclohexylpiperazine;oxalic acid is Clc1cccc(CN2CCN(C3CCCCC3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-cyclohexylpiperazine;oxalic acid?
The InChIKey is NQEDESCBLRJAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2.C2H2O4/c18-16-6-4-5-15(13-16)14-19-9-11-20(12-10-19)17-7-2-1-3-8-17;3-1(4)2(5)6/h4-6,13,17H,1-3,7-12,14H2;(H,3,4)(H,5,6).
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-cyclohexylpiperazine;oxalic acid?
1-[(3-chlorophenyl)methyl]-4-cyclohexylpiperazine;oxalic acid has a molecular weight of 382.89 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-cyclohexylpiperazine;oxalic acid is sourced from PubChem (CID 2879308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).