4-N-benzyl-6-morpholin-4-yl-2-N-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride

C25H31ClN8O2 — CID 91962061

IUPAC4-N-benzyl-6-morpholin-4-yl-2-N-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESC(=NNc1nc(NCc2ccccc2)nc(N2CCOCC2)n1)c1ccc(N2CCOCC2)cc1.Cl
InChIInChI=1S/C25H30N8O2.ClH/c1-2-4-20(5-3-1)18-26-23-28-24(30-25(29-23)33-12-16-35-17-13-33)31-27-19-21-6-8-22(9-7-21)32-10-14-34-15-11-32;/h1-9,19H,10-18H2,(H2,26,28,29,30,31);1H
InChIKeyZDCQKLIMYSNPHO-UHFFFAOYSA-N
MW511.03 g/mol
LogP3.02
Rot. Bonds8

About 4-N-benzyl-6-morpholin-4-yl-2-N-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride

4-N-benzyl-6-morpholin-4-yl-2-N-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 91962061) has the molecular formula C25H31ClN8O2 and a molecular weight of 511.03 g/mol. Its IUPAC name is 4-N-benzyl-6-morpholin-4-yl-2-N-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-benzyl-6-morpholin-4-yl-2-N-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID91962061
Molecular FormulaC25H31ClN8O2
Molecular Weight511.03 g/mol
Exact Mass510.23
IUPAC Name4-N-benzyl-6-morpholin-4-yl-2-N-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESC(=NNc1nc(NCc2ccccc2)nc(N2CCOCC2)n1)c1ccc(N2CCOCC2)cc1.Cl
InChIInChI=1S/C25H30N8O2.ClH/c1-2-4-20(5-3-1)18-26-23-28-24(30-25(29-23)33-12-16-35-17-13-33)31-27-19-21-6-8-22(9-7-21)32-10-14-34-15-11-32;/h1-9,19H,10-18H2,(H2,26,28,29,30,31);1H
InChIKeyZDCQKLIMYSNPHO-UHFFFAOYSA-N
XLogP3.02
TPSA100.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.03
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-benzyl-2-N-[(E)-(4-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 56697446
N-(benzylideneamino)-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 2849563
1-[[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]naphthalen-2-ol;hydrochloride
CID 136694379
2-[(E)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol;hydrochloride
CID 136611939
2-[(E)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol
CID 135509019
4-N-benzyl-2-N-[(2-bromo-5-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 91962149
4-N-benzyl-2-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 3110848
4-[[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 3667808
4-[(2E)-2-benzylidenehydrazinyl]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile
CID 110178614
2-[(Z)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol
CID 135906066
4,6-dimorpholin-4-yl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazin-2-amine
CID 3096178
4-[[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 136914409

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-morpholin-4-yl-2-N-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 4-N-benzyl-6-morpholin-4-yl-2-N-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride (CID 91962061) is 4-N-benzyl-6-morpholin-4-yl-2-N-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 4-N-benzyl-6-morpholin-4-yl-2-N-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 4-N-benzyl-6-morpholin-4-yl-2-N-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride is C(=NNc1nc(NCc2ccccc2)nc(N2CCOCC2)n1)c1ccc(N2CCOCC2)cc1.Cl.
What is the InChIKey of 4-N-benzyl-6-morpholin-4-yl-2-N-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is ZDCQKLIMYSNPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2.ClH/c1-2-4-20(5-3-1)18-26-23-28-24(30-25(29-23)33-12-16-35-17-13-33)31-27-19-21-6-8-22(9-7-21)32-10-14-34-15-11-32;/h1-9,19H,10-18H2,(H2,26,28,29,30,31);1H.
What are the key properties of 4-N-benzyl-6-morpholin-4-yl-2-N-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride?
4-N-benzyl-6-morpholin-4-yl-2-N-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 511.03 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-morpholin-4-yl-2-N-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 91962061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).