3-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]pyrazine-2-carbonitrile

C17H17ClN4O — CID 133284137

IUPAC3-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1NCC1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C17H17ClN4O/c18-14-3-1-13(2-4-14)17(5-9-23-10-6-17)12-22-16-15(11-19)20-7-8-21-16/h1-4,7-8H,5-6,9-10,12H2,(H,21,22)
InChIKeyMLHZVSIAGRECSR-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.16
Rot. Bonds4

About 3-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]pyrazine-2-carbonitrile

3-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]pyrazine-2-carbonitrile (PubChem CID 133284137) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]pyrazine-2-carbonitrile
PubChem CID133284137
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name3-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1NCC1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C17H17ClN4O/c18-14-3-1-13(2-4-14)17(5-9-23-10-6-17)12-22-16-15(11-19)20-7-8-21-16/h1-4,7-8H,5-6,9-10,12H2,(H,21,22)
InChIKeyMLHZVSIAGRECSR-UHFFFAOYSA-N
XLogP3.16
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[[4-(4-chlorophenyl)oxan-4-yl]methylamino]methyl]furan-2-carbonitrile
CID 119138468
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]buta-2,3-dienamide
CID 176519551
3-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]pyrazine-2-carbonitrile
CID 133491875
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-4-chlorobenzonitrile
CID 154860358
3-[[1-(2-methoxyethyl)cyclopropyl]methylamino]pyrazine-2-carbonitrile
CID 103794641
3-[[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyrazine-2-carbonitrile
CID 96566519
3-[(1,4-dimethylpiperidin-4-yl)methylamino]pyrazine-2-carbonitrile
CID 113362481
1-amino-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]cyclopropane-1-carboxamide
CID 119749400
3-[3-(2,4-dichlorophenyl)propylamino]pyrazine-2-carbonitrile
CID 133342192
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2-(methylamino)acetamide
CID 119749418
4-[3-[[[4-(4-chlorophenyl)oxan-4-yl]methylamino]methyl]phenoxy]butanenitrile
CID 119109102
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methylamino]pyridine-3-sulfonamide
CID 139000511

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]pyrazine-2-carbonitrile (CID 133284137) is 3-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]pyrazine-2-carbonitrile is N#Cc1nccnc1NCC1(c2ccc(Cl)cc2)CCOCC1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]pyrazine-2-carbonitrile?
The InChIKey is MLHZVSIAGRECSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c18-14-3-1-13(2-4-14)17(5-9-23-10-6-17)12-22-16-15(11-19)20-7-8-21-16/h1-4,7-8H,5-6,9-10,12H2,(H,21,22).
What are the key properties of 3-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]pyrazine-2-carbonitrile?
3-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]pyrazine-2-carbonitrile has a molecular weight of 328.80 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 133284137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).