(2S)-1-(2-chloroethyl)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazine

C14H20Cl2N2O — CID 143061845

IUPAC(2S)-1-(2-chloroethyl)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazine
SMILESCOc1cc(N2CCN(CCCl)[C@@H](C)C2)ccc1Cl
InChIInChI=1S/C14H20Cl2N2O/c1-11-10-18(8-7-17(11)6-5-15)12-3-4-13(16)14(9-12)19-2/h3-4,9,11H,5-8,10H2,1-2H3/t11-/m0/s1
InChIKeyGCYDXVISTRRCHE-NSHDSACASA-N
MW303.23 g/mol
LogP3.10
Rot. Bonds4

About (2S)-1-(2-chloroethyl)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazine

(2S)-1-(2-chloroethyl)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazine (PubChem CID 143061845) has the molecular formula C14H20Cl2N2O and a molecular weight of 303.23 g/mol. Its IUPAC name is (2S)-1-(2-chloroethyl)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazine.

Molecular Properties

Compound Name(2S)-1-(2-chloroethyl)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazine
PubChem CID143061845
Molecular FormulaC14H20Cl2N2O
Molecular Weight303.23 g/mol
Exact Mass302.10
IUPAC Name(2S)-1-(2-chloroethyl)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazine
SMILESCOc1cc(N2CCN(CCCl)[C@@H](C)C2)ccc1Cl
InChIInChI=1S/C14H20Cl2N2O/c1-11-10-18(8-7-17(11)6-5-15)12-3-4-13(16)14(9-12)19-2/h3-4,9,11H,5-8,10H2,1-2H3/t11-/m0/s1
InChIKeyGCYDXVISTRRCHE-NSHDSACASA-N
XLogP3.10
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-chloroethyl)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazine?
The IUPAC name of (2S)-1-(2-chloroethyl)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazine (CID 143061845) is (2S)-1-(2-chloroethyl)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazine.
What is the SMILES notation for (2S)-1-(2-chloroethyl)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazine?
The canonical SMILES for (2S)-1-(2-chloroethyl)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazine is COc1cc(N2CCN(CCCl)[C@@H](C)C2)ccc1Cl.
What is the InChIKey of (2S)-1-(2-chloroethyl)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazine?
The InChIKey is GCYDXVISTRRCHE-NSHDSACASA-N. The full InChI is InChI=1S/C14H20Cl2N2O/c1-11-10-18(8-7-17(11)6-5-15)12-3-4-13(16)14(9-12)19-2/h3-4,9,11H,5-8,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-(2-chloroethyl)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazine?
(2S)-1-(2-chloroethyl)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazine has a molecular weight of 303.23 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-chloroethyl)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazine is sourced from PubChem (CID 143061845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).