1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-3-methylpiperazine

C15H21ClN2O — CID 64924494

IUPAC1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-3-methylpiperazine
SMILESCOc1ccc(N2CCNC(C)(C3CC3)C2)cc1Cl
InChIInChI=1S/C15H21ClN2O/c1-15(11-3-4-11)10-18(8-7-17-15)12-5-6-14(19-2)13(16)9-12/h5-6,9,11,17H,3-4,7-8,10H2,1-2H3
InChIKeyLDTCRKLUANBOKH-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.93
Rot. Bonds3

About 1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-3-methylpiperazine

1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-3-methylpiperazine (PubChem CID 64924494) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-3-methylpiperazine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-3-methylpiperazine
PubChem CID64924494
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-3-methylpiperazine
SMILESCOc1ccc(N2CCNC(C)(C3CC3)C2)cc1Cl
InChIInChI=1S/C15H21ClN2O/c1-15(11-3-4-11)10-18(8-7-17-15)12-5-6-14(19-2)13(16)9-12/h5-6,9,11,17H,3-4,7-8,10H2,1-2H3
InChIKeyLDTCRKLUANBOKH-UHFFFAOYSA-N
XLogP2.93
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-3-methylpiperazine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-3-methylpiperazine (CID 64924494) is 1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-3-methylpiperazine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-3-methylpiperazine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-3-methylpiperazine is COc1ccc(N2CCNC(C)(C3CC3)C2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-3-methylpiperazine?
The InChIKey is LDTCRKLUANBOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-15(11-3-4-11)10-18(8-7-17-15)12-5-6-14(19-2)13(16)9-12/h5-6,9,11,17H,3-4,7-8,10H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-3-methylpiperazine?
1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-3-methylpiperazine has a molecular weight of 280.80 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-3-methylpiperazine is sourced from PubChem (CID 64924494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).