2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methoxypyridine-3-carbonitrile

C17H17ClN4O — CID 1484360

IUPAC2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methoxypyridine-3-carbonitrile
SMILESCOc1ccnc(N2CCN(c3ccc(Cl)cc3)CC2)c1C#N
InChIInChI=1S/C17H17ClN4O/c1-23-16-6-7-20-17(15(16)12-19)22-10-8-21(9-11-22)14-4-2-13(18)3-5-14/h2-7H,8-11H2,1H3
InChIKeyIEFKNJJHJQHAIJ-UHFFFAOYSA-N
MW328.80 g/mol
LogP2.94
Rot. Bonds3

About 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methoxypyridine-3-carbonitrile

2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methoxypyridine-3-carbonitrile (PubChem CID 1484360) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methoxypyridine-3-carbonitrile
PubChem CID1484360
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methoxypyridine-3-carbonitrile
SMILESCOc1ccnc(N2CCN(c3ccc(Cl)cc3)CC2)c1C#N
InChIInChI=1S/C17H17ClN4O/c1-23-16-6-7-20-17(15(16)12-19)22-10-8-21(9-11-22)14-4-2-13(18)3-5-14/h2-7H,8-11H2,1H3
InChIKeyIEFKNJJHJQHAIJ-UHFFFAOYSA-N
XLogP2.94
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methoxypyridine-3-carbonitrile?
The IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methoxypyridine-3-carbonitrile (CID 1484360) is 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methoxypyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methoxypyridine-3-carbonitrile is COc1ccnc(N2CCN(c3ccc(Cl)cc3)CC2)c1C#N.
What is the InChIKey of 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methoxypyridine-3-carbonitrile?
The InChIKey is IEFKNJJHJQHAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c1-23-16-6-7-20-17(15(16)12-19)22-10-8-21(9-11-22)14-4-2-13(18)3-5-14/h2-7H,8-11H2,1H3.
What are the key properties of 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methoxypyridine-3-carbonitrile?
2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methoxypyridine-3-carbonitrile has a molecular weight of 328.80 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 1484360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).