2-chloro-1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethanone

C17H24Cl2N2O — CID 156906481

IUPAC2-chloro-1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethanone
SMILESCC(C)C[C@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1
InChIInChI=1S/C17H24Cl2N2O/c1-13(2)8-16-12-21(17(22)10-18)7-6-20(16)11-14-4-3-5-15(19)9-14/h3-5,9,13,16H,6-8,10-12H2,1-2H3/t16-/m0/s1
InChIKeyRXNNWOBJWBKPHT-INIZCTEOSA-N
MW343.30 g/mol
LogP3.64
Rot. Bonds5

About 2-chloro-1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethanone

2-chloro-1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethanone (PubChem CID 156906481) has the molecular formula C17H24Cl2N2O and a molecular weight of 343.30 g/mol. Its IUPAC name is 2-chloro-1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethanone
PubChem CID156906481
Molecular FormulaC17H24Cl2N2O
Molecular Weight343.30 g/mol
Exact Mass342.13
IUPAC Name2-chloro-1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethanone
SMILESCC(C)C[C@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1
InChIInChI=1S/C17H24Cl2N2O/c1-13(2)8-16-12-21(17(22)10-18)7-6-20(16)11-14-4-3-5-15(19)9-14/h3-5,9,13,16H,6-8,10-12H2,1-2H3/t16-/m0/s1
InChIKeyRXNNWOBJWBKPHT-INIZCTEOSA-N
XLogP3.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-chloro-1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethanone (CID 156906481) is 2-chloro-1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethanone is CC(C)C[C@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1.
What is the InChIKey of 2-chloro-1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethanone?
The InChIKey is RXNNWOBJWBKPHT-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24Cl2N2O/c1-13(2)8-16-12-21(17(22)10-18)7-6-20(16)11-14-4-3-5-15(19)9-14/h3-5,9,13,16H,6-8,10-12H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-chloro-1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethanone?
2-chloro-1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethanone has a molecular weight of 343.30 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 156906481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).