(2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C17H18ClN3O2 — CID 9159021

IUPAC(2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cccnc3Cl)CC2)cc1
InChIInChI=1S/C17H18ClN3O2/c1-23-14-6-4-13(5-7-14)20-9-11-21(12-10-20)17(22)15-3-2-8-19-16(15)18/h2-8H,9-12H2,1H3
InChIKeyKAGFNZULSGQBNR-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.71
Rot. Bonds3

About (2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

(2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 9159021) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is (2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID9159021
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name(2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cccnc3Cl)CC2)cc1
InChIInChI=1S/C17H18ClN3O2/c1-23-14-6-4-13(5-7-14)20-9-11-21(12-10-20)17(22)15-3-2-8-19-16(15)18/h2-8H,9-12H2,1H3
InChIKeyKAGFNZULSGQBNR-UHFFFAOYSA-N
XLogP2.71
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-3-pyridinyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 9372250
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 2091587
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-morpholin-4-yl-3-pyridinyl)methanone
CID 51210361
[2-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 20967203
(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-phenylphenyl)methanone
CID 2948850
(3,6-dichloro-2-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51148520
[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6458420
[4-(4-methoxyphenyl)piperazin-1-yl]-[1-[2-(2-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl]methanone
CID 50832568
1-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 60637351
(2,6-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 113077374

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 9159021) is (2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3cccnc3Cl)CC2)cc1.
What is the InChIKey of (2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is KAGFNZULSGQBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-23-14-6-4-13(5-7-14)20-9-11-21(12-10-20)17(22)15-3-2-8-19-16(15)18/h2-8H,9-12H2,1H3.
What are the key properties of (2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
(2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 331.80 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 9159021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).