2-N-[(E)-benzylideneamino]-6-(4-benzylpiperidin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine;hydrochloride

C29H32ClN7 — CID 90484633

IUPAC2-N-[(E)-benzylideneamino]-6-(4-benzylpiperidin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCc1ccc(Nc2nc(N/N=C/c3ccccc3)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1.Cl
InChIInChI=1S/C29H31N7.ClH/c1-22-12-14-26(15-13-22)31-27-32-28(35-30-21-25-10-6-3-7-11-25)34-29(33-27)36-18-16-24(17-19-36)20-23-8-4-2-5-9-23;/h2-15,21,24H,16-20H2,1H3,(H2,31,32,33,34,35);1H/b30-21+;
InChIKeyNOHNHMPZWDPPRB-IPAQGAQISA-N
MW514.08 g/mol
LogP6.25
Rot. Bonds8

About 2-N-[(E)-benzylideneamino]-6-(4-benzylpiperidin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine;hydrochloride

2-N-[(E)-benzylideneamino]-6-(4-benzylpiperidin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 90484633) has the molecular formula C29H32ClN7 and a molecular weight of 514.08 g/mol. Its IUPAC name is 2-N-[(E)-benzylideneamino]-6-(4-benzylpiperidin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-[(E)-benzylideneamino]-6-(4-benzylpiperidin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID90484633
Molecular FormulaC29H32ClN7
Molecular Weight514.08 g/mol
Exact Mass513.24
IUPAC Name2-N-[(E)-benzylideneamino]-6-(4-benzylpiperidin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCc1ccc(Nc2nc(N/N=C/c3ccccc3)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1.Cl
InChIInChI=1S/C29H31N7.ClH/c1-22-12-14-26(15-13-22)31-27-32-28(35-30-21-25-10-6-3-7-11-25)34-29(33-27)36-18-16-24(17-19-36)20-23-8-4-2-5-9-23;/h2-15,21,24H,16-20H2,1H3,(H2,31,32,33,34,35);1H/b30-21+;
InChIKeyNOHNHMPZWDPPRB-IPAQGAQISA-N
XLogP6.25
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.08
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-benzylpiperidin-1-yl)-2-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 3114165
2-[(E)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol;hydrochloride
CID 163330785
2-[(E)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol
CID 135479735
2-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol
CID 136835444
4-N-(4-methylphenyl)-6-morpholin-4-yl-2-N-(pyridin-4-ylmethylideneamino)-1,3,5-triazine-2,4-diamine
CID 153389162
4-N-phenyl-6-piperidin-1-yl-2-N-(pyridin-4-ylmethylideneamino)-1,3,5-triazine-2,4-diamine
CID 5071726
2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 92864195
4-N-phenyl-2-N-[(E)-pyridin-3-ylmethylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 56688382
2-N-[(4-chlorophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3135105
4-N-(4-methylphenyl)-2-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 171981603
4-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol
CID 137059965
6-(4-benzylpiperidin-1-yl)-2-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 6153777

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-benzylideneamino]-6-(4-benzylpiperidin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 2-N-[(E)-benzylideneamino]-6-(4-benzylpiperidin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine;hydrochloride (CID 90484633) is 2-N-[(E)-benzylideneamino]-6-(4-benzylpiperidin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 2-N-[(E)-benzylideneamino]-6-(4-benzylpiperidin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 2-N-[(E)-benzylideneamino]-6-(4-benzylpiperidin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine;hydrochloride is Cc1ccc(Nc2nc(N/N=C/c3ccccc3)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1.Cl.
What is the InChIKey of 2-N-[(E)-benzylideneamino]-6-(4-benzylpiperidin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is NOHNHMPZWDPPRB-IPAQGAQISA-N. The full InChI is InChI=1S/C29H31N7.ClH/c1-22-12-14-26(15-13-22)31-27-32-28(35-30-21-25-10-6-3-7-11-25)34-29(33-27)36-18-16-24(17-19-36)20-23-8-4-2-5-9-23;/h2-15,21,24H,16-20H2,1H3,(H2,31,32,33,34,35);1H/b30-21+;.
What are the key properties of 2-N-[(E)-benzylideneamino]-6-(4-benzylpiperidin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine;hydrochloride?
2-N-[(E)-benzylideneamino]-6-(4-benzylpiperidin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 514.08 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-benzylideneamino]-6-(4-benzylpiperidin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 90484633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).