1-(3-chloro-4-methoxyphenyl)-4-(1-pyridin-2-ylethyl)piperazine

C18H22ClN3O — CID 110452672

IUPAC1-(3-chloro-4-methoxyphenyl)-4-(1-pyridin-2-ylethyl)piperazine
SMILESCOc1ccc(N2CCN(C(C)c3ccccn3)CC2)cc1Cl
InChIInChI=1S/C18H22ClN3O/c1-14(17-5-3-4-8-20-17)21-9-11-22(12-10-21)15-6-7-18(23-2)16(19)13-15/h3-8,13-14H,9-12H2,1-2H3
InChIKeyFDZCZNJPGJXIGK-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.63
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-4-(1-pyridin-2-ylethyl)piperazine

1-(3-chloro-4-methoxyphenyl)-4-(1-pyridin-2-ylethyl)piperazine (PubChem CID 110452672) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-4-(1-pyridin-2-ylethyl)piperazine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-4-(1-pyridin-2-ylethyl)piperazine
PubChem CID110452672
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name1-(3-chloro-4-methoxyphenyl)-4-(1-pyridin-2-ylethyl)piperazine
SMILESCOc1ccc(N2CCN(C(C)c3ccccn3)CC2)cc1Cl
InChIInChI=1S/C18H22ClN3O/c1-14(17-5-3-4-8-20-17)21-9-11-22(12-10-21)15-6-7-18(23-2)16(19)13-15/h3-8,13-14H,9-12H2,1-2H3
InChIKeyFDZCZNJPGJXIGK-UHFFFAOYSA-N
XLogP3.63
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-4-(1-pyridin-2-ylethyl)piperazine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-4-(1-pyridin-2-ylethyl)piperazine (CID 110452672) is 1-(3-chloro-4-methoxyphenyl)-4-(1-pyridin-2-ylethyl)piperazine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-4-(1-pyridin-2-ylethyl)piperazine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-4-(1-pyridin-2-ylethyl)piperazine is COc1ccc(N2CCN(C(C)c3ccccn3)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-4-(1-pyridin-2-ylethyl)piperazine?
The InChIKey is FDZCZNJPGJXIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-14(17-5-3-4-8-20-17)21-9-11-22(12-10-21)15-6-7-18(23-2)16(19)13-15/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-4-(1-pyridin-2-ylethyl)piperazine?
1-(3-chloro-4-methoxyphenyl)-4-(1-pyridin-2-ylethyl)piperazine has a molecular weight of 331.85 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-4-(1-pyridin-2-ylethyl)piperazine is sourced from PubChem (CID 110452672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).