2-N-[(E)-(3,5-diiodo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride

C31H34ClI2N7O — CID 146050796

IUPAC2-N-[(E)-(3,5-diiodo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCc1cccc(Nc2nc(N/N=C/c3cc(I)cc(I)c3OCc3ccccc3)nc(N3CCC(C)CC3)n2)c1C.Cl
InChIInChI=1S/C31H33I2N7O.ClH/c1-20-12-14-40(15-13-20)31-37-29(35-27-11-7-8-21(2)22(27)3)36-30(38-31)39-34-18-24-16-25(32)17-26(33)28(24)41-19-23-9-5-4-6-10-23;/h4-11,16-18,20H,12-15,19H2,1-3H3,(H2,35,36,37,38,39);1H/b34-18+;
InChIKeyNZBUCALWOPMERT-YRRVWJCVSA-N
MW809.92 g/mol
LogP8.12
Rot. Bonds9

About 2-N-[(E)-(3,5-diiodo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride

2-N-[(E)-(3,5-diiodo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 146050796) has the molecular formula C31H34ClI2N7O and a molecular weight of 809.92 g/mol. Its IUPAC name is 2-N-[(E)-(3,5-diiodo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-[(E)-(3,5-diiodo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID146050796
Molecular FormulaC31H34ClI2N7O
Molecular Weight809.92 g/mol
Exact Mass809.06
IUPAC Name2-N-[(E)-(3,5-diiodo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCc1cccc(Nc2nc(N/N=C/c3cc(I)cc(I)c3OCc3ccccc3)nc(N3CCC(C)CC3)n2)c1C.Cl
InChIInChI=1S/C31H33I2N7O.ClH/c1-20-12-14-40(15-13-20)31-37-29(35-27-11-7-8-21(2)22(27)3)36-30(38-31)39-34-18-24-16-25(32)17-26(33)28(24)41-19-23-9-5-4-6-10-23;/h4-11,16-18,20H,12-15,19H2,1-3H3,(H2,35,36,37,38,39);1H/b34-18+;
InChIKeyNZBUCALWOPMERT-YRRVWJCVSA-N
XLogP8.12
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.92
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride
CID 91962118
4-N-(2,3-dimethylphenyl)-2-N-[(E)-(4-fluorophenyl)methylideneamino]-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride
CID 90484566
4-N-(2,3-dimethylphenyl)-2-N-[(4-fluorophenyl)methylideneamino]-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride
CID 91962111
2-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride
CID 146050795
2-N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 90486035
N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine;hydrochloride
CID 90484652
2-[(E)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol;hydrochloride
CID 136611939
2-[2-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 77115418
2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol
CID 136772678
2-N-[(E)-benzylideneamino]-6-(4-benzylpiperidin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine;hydrochloride
CID 90484633
2-[(E)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol
CID 135509019
N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3362135

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-(3,5-diiodo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 2-N-[(E)-(3,5-diiodo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride (CID 146050796) is 2-N-[(E)-(3,5-diiodo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 2-N-[(E)-(3,5-diiodo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 2-N-[(E)-(3,5-diiodo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride is Cc1cccc(Nc2nc(N/N=C/c3cc(I)cc(I)c3OCc3ccccc3)nc(N3CCC(C)CC3)n2)c1C.Cl.
What is the InChIKey of 2-N-[(E)-(3,5-diiodo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is NZBUCALWOPMERT-YRRVWJCVSA-N. The full InChI is InChI=1S/C31H33I2N7O.ClH/c1-20-12-14-40(15-13-20)31-37-29(35-27-11-7-8-21(2)22(27)3)36-30(38-31)39-34-18-24-16-25(32)17-26(33)28(24)41-19-23-9-5-4-6-10-23;/h4-11,16-18,20H,12-15,19H2,1-3H3,(H2,35,36,37,38,39);1H/b34-18+;.
What are the key properties of 2-N-[(E)-(3,5-diiodo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride?
2-N-[(E)-(3,5-diiodo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 809.92 g/mol, XLogP of 8.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-(3,5-diiodo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 146050796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).