[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone

C16H19Cl3N2O — CID 2971073

IUPAC[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone
SMILESCC1(C(=O)N2CCN(Cc3ccccc3Cl)CC2)CC1(Cl)Cl
InChIInChI=1S/C16H19Cl3N2O/c1-15(11-16(15,18)19)14(22)21-8-6-20(7-9-21)10-12-4-2-3-5-13(12)17/h2-5H,6-11H2,1H3
InChIKeyVTLMRORELIEFTG-UHFFFAOYSA-N
MW361.70 g/mol
LogP3.57
Rot. Bonds3

About [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone

[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone (PubChem CID 2971073) has the molecular formula C16H19Cl3N2O and a molecular weight of 361.70 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone
PubChem CID2971073
Molecular FormulaC16H19Cl3N2O
Molecular Weight361.70 g/mol
Exact Mass360.06
IUPAC Name[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone
SMILESCC1(C(=O)N2CCN(Cc3ccccc3Cl)CC2)CC1(Cl)Cl
InChIInChI=1S/C16H19Cl3N2O/c1-15(11-16(15,18)19)14(22)21-8-6-20(7-9-21)10-12-4-2-3-5-13(12)17/h2-5H,6-11H2,1H3
InChIKeyVTLMRORELIEFTG-UHFFFAOYSA-N
XLogP3.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.70
LogP ≤ 53.57
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 [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone?
The IUPAC name of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone (CID 2971073) is [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone.
What is the SMILES notation for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone?
The canonical SMILES for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone is CC1(C(=O)N2CCN(Cc3ccccc3Cl)CC2)CC1(Cl)Cl.
What is the InChIKey of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone?
The InChIKey is VTLMRORELIEFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl3N2O/c1-15(11-16(15,18)19)14(22)21-8-6-20(7-9-21)10-12-4-2-3-5-13(12)17/h2-5H,6-11H2,1H3.
What are the key properties of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone?
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone has a molecular weight of 361.70 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone is sourced from PubChem (CID 2971073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).