2-[(4-methylpiperazin-1-yl)methylideneamino]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C22H25N5 — CID 7023168

IUPAC2-[(4-methylpiperazin-1-yl)methylideneamino]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCN1CCN(/C=N/c2nc3c(c(-c4ccccc4)c2C#N)CCCC3)CC1
InChIInChI=1S/C22H25N5/c1-26-11-13-27(14-12-26)16-24-22-19(15-23)21(17-7-3-2-4-8-17)18-9-5-6-10-20(18)25-22/h2-4,7-8,16H,5-6,9-14H2,1H3/b24-16+
InChIKeyWPVZDDWLNXMNKT-LFVJCYFKSA-N
MW359.48 g/mol
LogP3.41
Rot. Bonds3

About 2-[(4-methylpiperazin-1-yl)methylideneamino]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[(4-methylpiperazin-1-yl)methylideneamino]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 7023168) has the molecular formula C22H25N5 and a molecular weight of 359.48 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methylideneamino]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methylideneamino]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID7023168
Molecular FormulaC22H25N5
Molecular Weight359.48 g/mol
Exact Mass359.21
IUPAC Name2-[(4-methylpiperazin-1-yl)methylideneamino]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCN1CCN(/C=N/c2nc3c(c(-c4ccccc4)c2C#N)CCCC3)CC1
InChIInChI=1S/C22H25N5/c1-26-11-13-27(14-12-26)16-24-22-19(15-23)21(17-7-3-2-4-8-17)18-9-5-6-10-20(18)25-22/h2-4,7-8,16H,5-6,9-14H2,1H3/b24-16+
InChIKeyWPVZDDWLNXMNKT-LFVJCYFKSA-N
XLogP3.41
TPSA55.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methylideneamino]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methylideneamino]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 7023168) is 2-[(4-methylpiperazin-1-yl)methylideneamino]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methylideneamino]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methylideneamino]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CN1CCN(/C=N/c2nc3c(c(-c4ccccc4)c2C#N)CCCC3)CC1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methylideneamino]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is WPVZDDWLNXMNKT-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H25N5/c1-26-11-13-27(14-12-26)16-24-22-19(15-23)21(17-7-3-2-4-8-17)18-9-5-6-10-20(18)25-22/h2-4,7-8,16H,5-6,9-14H2,1H3/b24-16+.
What are the key properties of 2-[(4-methylpiperazin-1-yl)methylideneamino]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[(4-methylpiperazin-1-yl)methylideneamino]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 359.48 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methylideneamino]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 7023168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).