3-chloro-6-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]pyridine-2-carbonitrile

C20H23ClN4 — CID 56584071

IUPAC3-chloro-6-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]pyridine-2-carbonitrile
SMILESCC(C)c1ccc(CN2CCN(c3ccc(Cl)c(C#N)n3)CC2)cc1
InChIInChI=1S/C20H23ClN4/c1-15(2)17-5-3-16(4-6-17)14-24-9-11-25(12-10-24)20-8-7-18(21)19(13-22)23-20/h3-8,15H,9-12,14H2,1-2H3
InChIKeyLNIQLDQBWQWLIC-UHFFFAOYSA-N
MW354.89 g/mol
LogP4.05
Rot. Bonds4

About 3-chloro-6-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]pyridine-2-carbonitrile

3-chloro-6-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]pyridine-2-carbonitrile (PubChem CID 56584071) has the molecular formula C20H23ClN4 and a molecular weight of 354.89 g/mol. Its IUPAC name is 3-chloro-6-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-6-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]pyridine-2-carbonitrile
PubChem CID56584071
Molecular FormulaC20H23ClN4
Molecular Weight354.89 g/mol
Exact Mass354.16
IUPAC Name3-chloro-6-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]pyridine-2-carbonitrile
SMILESCC(C)c1ccc(CN2CCN(c3ccc(Cl)c(C#N)n3)CC2)cc1
InChIInChI=1S/C20H23ClN4/c1-15(2)17-5-3-16(4-6-17)14-24-9-11-25(12-10-24)20-8-7-18(21)19(13-22)23-20/h3-8,15H,9-12,14H2,1-2H3
InChIKeyLNIQLDQBWQWLIC-UHFFFAOYSA-N
XLogP4.05
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.89
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-6-(4-propyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile
CID 133322524
methyl 2-[4-(5-chloro-6-cyano-2-pyridinyl)piperazin-1-yl]acetate
CID 133333896
2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetonitrile
CID 60676643
3-chloro-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyridine-2-carbonitrile
CID 133458797
1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 55183481
3-chloro-6-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-2-carbonitrile
CID 133311387
1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 58279197
3-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 133282877
3-chloro-6-(4,4-dimethylazepan-1-yl)pyridine-2-carbonitrile
CID 133323340
3-chloro-6-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]pyridine-2-carbonitrile
CID 56584074
1-(4-methylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 1375687
6-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]pyrazine-2-carboxamide
CID 133358229

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-chloro-6-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]pyridine-2-carbonitrile (CID 56584071) is 3-chloro-6-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-chloro-6-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-chloro-6-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]pyridine-2-carbonitrile is CC(C)c1ccc(CN2CCN(c3ccc(Cl)c(C#N)n3)CC2)cc1.
What is the InChIKey of 3-chloro-6-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]pyridine-2-carbonitrile?
The InChIKey is LNIQLDQBWQWLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4/c1-15(2)17-5-3-16(4-6-17)14-24-9-11-25(12-10-24)20-8-7-18(21)19(13-22)23-20/h3-8,15H,9-12,14H2,1-2H3.
What are the key properties of 3-chloro-6-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]pyridine-2-carbonitrile?
3-chloro-6-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]pyridine-2-carbonitrile has a molecular weight of 354.89 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 56584071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).