3-[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile

C18H20ClN5O2 — CID 50980249

IUPAC3-[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESCOc1ccc(CN2CCN(c3nccnc3C#N)CC2)c(Cl)c1OC
InChIInChI=1S/C18H20ClN5O2/c1-25-15-4-3-13(16(19)17(15)26-2)12-23-7-9-24(10-8-23)18-14(11-20)21-5-6-22-18/h3-6H,7-10,12H2,1-2H3
InChIKeyPRNLGEGCIMWKPS-UHFFFAOYSA-N
MW373.84 g/mol
LogP2.34
Rot. Bonds5

About 3-[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile

3-[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile (PubChem CID 50980249) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 3-[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile
PubChem CID50980249
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Name3-[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESCOc1ccc(CN2CCN(c3nccnc3C#N)CC2)c(Cl)c1OC
InChIInChI=1S/C18H20ClN5O2/c1-25-15-4-3-13(16(19)17(15)26-2)12-23-7-9-24(10-8-23)18-14(11-20)21-5-6-22-18/h3-6H,7-10,12H2,1-2H3
InChIKeyPRNLGEGCIMWKPS-UHFFFAOYSA-N
XLogP2.34
TPSA74.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-pyridin-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 791258
2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031993
1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)piperidine
CID 75439034
7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53193668
3-[4-(3-methoxyphenyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 163352079
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031848
3-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 172880808
2-[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrazine
CID 56706034
3-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 133284368
1-(2-chloro-3,4-dimethoxyphenyl)-N-methylmethanamine
CID 63626727
2-tert-butyl-6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929051
3-[4-(cyclohexylmethyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 133284433

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile (CID 50980249) is 3-[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile is COc1ccc(CN2CCN(c3nccnc3C#N)CC2)c(Cl)c1OC.
What is the InChIKey of 3-[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is PRNLGEGCIMWKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c1-25-15-4-3-13(16(19)17(15)26-2)12-23-7-9-24(10-8-23)18-14(11-20)21-5-6-22-18/h3-6H,7-10,12H2,1-2H3.
What are the key properties of 3-[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile?
3-[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 373.84 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 50980249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).