(3S)-1-[(3-chloro-2-ethoxyphenyl)methyl]-3-methylpiperazine;hydrochloride

C14H22Cl2N2O — CID 120845844

IUPAC(3S)-1-[(3-chloro-2-ethoxyphenyl)methyl]-3-methylpiperazine;hydrochloride
SMILESCCOc1c(Cl)cccc1CN1CCN[C@@H](C)C1.Cl
InChIInChI=1S/C14H21ClN2O.ClH/c1-3-18-14-12(5-4-6-13(14)15)10-17-8-7-16-11(2)9-17;/h4-6,11,16H,3,7-10H2,1-2H3;1H/t11-;/m0./s1
InChIKeySKONGCAKAPXESR-MERQFXBCSA-N
MW305.25 g/mol
LogP2.95
Rot. Bonds4

About (3S)-1-[(3-chloro-2-ethoxyphenyl)methyl]-3-methylpiperazine;hydrochloride

(3S)-1-[(3-chloro-2-ethoxyphenyl)methyl]-3-methylpiperazine;hydrochloride (PubChem CID 120845844) has the molecular formula C14H22Cl2N2O and a molecular weight of 305.25 g/mol. Its IUPAC name is (3S)-1-[(3-chloro-2-ethoxyphenyl)methyl]-3-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[(3-chloro-2-ethoxyphenyl)methyl]-3-methylpiperazine;hydrochloride
PubChem CID120845844
Molecular FormulaC14H22Cl2N2O
Molecular Weight305.25 g/mol
Exact Mass304.11
IUPAC Name(3S)-1-[(3-chloro-2-ethoxyphenyl)methyl]-3-methylpiperazine;hydrochloride
SMILESCCOc1c(Cl)cccc1CN1CCN[C@@H](C)C1.Cl
InChIInChI=1S/C14H21ClN2O.ClH/c1-3-18-14-12(5-4-6-13(14)15)10-17-8-7-16-11(2)9-17;/h4-6,11,16H,3,7-10H2,1-2H3;1H/t11-;/m0./s1
InChIKeySKONGCAKAPXESR-MERQFXBCSA-N
XLogP2.95
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-1-[(3-chloro-2-ethoxyphenyl)methyl]-3-methylpiperazine;hydrochloride 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

1-[(3-chloro-2-ethoxyphenyl)methyl]piperazine
CID 120833653
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 103885963
1-[1-[(3-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120841087
(3R)-1-[(3-fluoro-2-methoxyphenyl)methyl]-3-methylpiperazine
CID 167713386
1-[1-[(3-chloro-2-ethoxyphenyl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 120838975
3-chloro-2-[(3-methylpiperazin-1-yl)methyl]phenol
CID 114321095
(3R)-1-[(2,3-dimethylphenyl)methyl]-3-methylpiperazine
CID 96906172
(3S)-1-benzyl-3-methylpiperazine;hydrochloride
CID 52982949
1-[(2-fluoro-3-methylphenyl)methyl]-3-methylpiperazine
CID 83811096
(3R)-1-[(2-methoxyphenyl)methyl]-3-methylpiperazine
CID 95443854
5-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinoline
CID 24954893
(3S)-1-[(2-bromophenyl)methyl]-3-methylpiperazine
CID 95243882

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-chloro-2-ethoxyphenyl)methyl]-3-methylpiperazine;hydrochloride?
The IUPAC name of (3S)-1-[(3-chloro-2-ethoxyphenyl)methyl]-3-methylpiperazine;hydrochloride (CID 120845844) is (3S)-1-[(3-chloro-2-ethoxyphenyl)methyl]-3-methylpiperazine;hydrochloride.
What is the SMILES notation for (3S)-1-[(3-chloro-2-ethoxyphenyl)methyl]-3-methylpiperazine;hydrochloride?
The canonical SMILES for (3S)-1-[(3-chloro-2-ethoxyphenyl)methyl]-3-methylpiperazine;hydrochloride is CCOc1c(Cl)cccc1CN1CCN[C@@H](C)C1.Cl.
What is the InChIKey of (3S)-1-[(3-chloro-2-ethoxyphenyl)methyl]-3-methylpiperazine;hydrochloride?
The InChIKey is SKONGCAKAPXESR-MERQFXBCSA-N. The full InChI is InChI=1S/C14H21ClN2O.ClH/c1-3-18-14-12(5-4-6-13(14)15)10-17-8-7-16-11(2)9-17;/h4-6,11,16H,3,7-10H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of (3S)-1-[(3-chloro-2-ethoxyphenyl)methyl]-3-methylpiperazine;hydrochloride?
(3S)-1-[(3-chloro-2-ethoxyphenyl)methyl]-3-methylpiperazine;hydrochloride has a molecular weight of 305.25 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-chloro-2-ethoxyphenyl)methyl]-3-methylpiperazine;hydrochloride is sourced from PubChem (CID 120845844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).