5-[5-[4-(3-chlorophenyl)-2,3-dihydropyrazin-1-yl]pentyl]-2-methanimidoylaniline

C22H27ClN4 — CID 139384149

IUPAC5-[5-[4-(3-chlorophenyl)-2,3-dihydropyrazin-1-yl]pentyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1ccc(CCCCCN2C=CN(c3cccc(Cl)c3)CC2)cc1N
InChIInChI=1S/C22H27ClN4/c23-20-6-4-7-21(16-20)27-13-11-26(12-14-27)10-3-1-2-5-18-8-9-19(17-24)22(25)15-18/h4,6-9,11,13,15-17,24H,1-3,5,10,12,14,25H2/b24-17+
InChIKeyXAXHZJMBPABOQW-JJIBRWJFSA-N
MW382.94 g/mol
LogP4.93
Rot. Bonds8

About 5-[5-[4-(3-chlorophenyl)-2,3-dihydropyrazin-1-yl]pentyl]-2-methanimidoylaniline

5-[5-[4-(3-chlorophenyl)-2,3-dihydropyrazin-1-yl]pentyl]-2-methanimidoylaniline (PubChem CID 139384149) has the molecular formula C22H27ClN4 and a molecular weight of 382.94 g/mol. Its IUPAC name is 5-[5-[4-(3-chlorophenyl)-2,3-dihydropyrazin-1-yl]pentyl]-2-methanimidoylaniline.

Molecular Properties

Compound Name5-[5-[4-(3-chlorophenyl)-2,3-dihydropyrazin-1-yl]pentyl]-2-methanimidoylaniline
PubChem CID139384149
Molecular FormulaC22H27ClN4
Molecular Weight382.94 g/mol
Exact Mass382.19
IUPAC Name5-[5-[4-(3-chlorophenyl)-2,3-dihydropyrazin-1-yl]pentyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1ccc(CCCCCN2C=CN(c3cccc(Cl)c3)CC2)cc1N
InChIInChI=1S/C22H27ClN4/c23-20-6-4-7-21(16-20)27-13-11-26(12-14-27)10-3-1-2-5-18-8-9-19(17-24)22(25)15-18/h4,6-9,11,13,15-17,24H,1-3,5,10,12,14,25H2/b24-17+
InChIKeyXAXHZJMBPABOQW-JJIBRWJFSA-N
XLogP4.93
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(3-chlorophenyl)-2,3-dihydropyrazin-1-yl]pentyl]-2-methanimidoylaniline?
The IUPAC name of 5-[5-[4-(3-chlorophenyl)-2,3-dihydropyrazin-1-yl]pentyl]-2-methanimidoylaniline (CID 139384149) is 5-[5-[4-(3-chlorophenyl)-2,3-dihydropyrazin-1-yl]pentyl]-2-methanimidoylaniline.
What is the SMILES notation for 5-[5-[4-(3-chlorophenyl)-2,3-dihydropyrazin-1-yl]pentyl]-2-methanimidoylaniline?
The canonical SMILES for 5-[5-[4-(3-chlorophenyl)-2,3-dihydropyrazin-1-yl]pentyl]-2-methanimidoylaniline is [H]/N=C/c1ccc(CCCCCN2C=CN(c3cccc(Cl)c3)CC2)cc1N.
What is the InChIKey of 5-[5-[4-(3-chlorophenyl)-2,3-dihydropyrazin-1-yl]pentyl]-2-methanimidoylaniline?
The InChIKey is XAXHZJMBPABOQW-JJIBRWJFSA-N. The full InChI is InChI=1S/C22H27ClN4/c23-20-6-4-7-21(16-20)27-13-11-26(12-14-27)10-3-1-2-5-18-8-9-19(17-24)22(25)15-18/h4,6-9,11,13,15-17,24H,1-3,5,10,12,14,25H2/b24-17+.
What are the key properties of 5-[5-[4-(3-chlorophenyl)-2,3-dihydropyrazin-1-yl]pentyl]-2-methanimidoylaniline?
5-[5-[4-(3-chlorophenyl)-2,3-dihydropyrazin-1-yl]pentyl]-2-methanimidoylaniline has a molecular weight of 382.94 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(3-chlorophenyl)-2,3-dihydropyrazin-1-yl]pentyl]-2-methanimidoylaniline is sourced from PubChem (CID 139384149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).