4-[N-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylphenyl]-C-methylcarbonimidoyl]benzene-1,3-diol

C29H36N2O2 — CID 135997127

IUPAC4-[N-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylphenyl]-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESC/C(=N\c1c(C)cc(Cc2cc(C)c(N)c(C(C)C)c2)cc1C(C)C)c1ccc(O)cc1O
InChIInChI=1S/C29H36N2O2/c1-16(2)25-13-21(10-18(5)28(25)30)12-22-11-19(6)29(26(14-22)17(3)4)31-20(7)24-9-8-23(32)15-27(24)33/h8-11,13-17,32-33H,12,30H2,1-7H3/b31-20+
InChIKeyVMESWMPNZMJRIV-AJBULDERSA-N
MW444.62 g/mol
LogP7.28
Rot. Bonds6

About 4-[N-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylphenyl]-C-methylcarbonimidoyl]benzene-1,3-diol

4-[N-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylphenyl]-C-methylcarbonimidoyl]benzene-1,3-diol (PubChem CID 135997127) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 4-[N-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylphenyl]-C-methylcarbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[N-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylphenyl]-C-methylcarbonimidoyl]benzene-1,3-diol
PubChem CID135997127
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name4-[N-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylphenyl]-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESC/C(=N\c1c(C)cc(Cc2cc(C)c(N)c(C(C)C)c2)cc1C(C)C)c1ccc(O)cc1O
InChIInChI=1S/C29H36N2O2/c1-16(2)25-13-21(10-18(5)28(25)30)12-22-11-19(6)29(26(14-22)17(3)4)31-20(7)24-9-8-23(32)15-27(24)33/h8-11,13-17,32-33H,12,30H2,1-7H3/b31-20+
InChIKeyVMESWMPNZMJRIV-AJBULDERSA-N
XLogP7.28
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylanilino]ethyl]phenol
CID 59364866
4-[[4-[[4-amino-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)phenyl]iminomethyl]phenol
CID 135997123
2-[[4-[[4-amino-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)phenyl]iminomethyl]phenol
CID 135997115
4-(4-amino-3-methyl-5-propan-2-ylphenyl)-2-methyl-6-propan-2-ylaniline
CID 139432981
4-[[4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylanilino]methyl]phenol
CID 59364819
3-[[4-[[4-amino-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)anilino]methyl]phenol
CID 59364880
4-[N-(dimethylamino)-C-methylcarbonimidoyl]benzene-1,3-diol
CID 137202429
bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-(4-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(4-propan-2-ylphenyl)ethanimine
CID 143095305
3-[[4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylanilino]methyl]phenol
CID 59364838
2-[[4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylanilino]methyl]phenol;4-[1-[4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylanilino]ethyl]benzene-1,3-diol;2-[[4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylanilino]methyl]phenol;4-[1-[4-[[4-amino-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)anilino]ethyl]benzene-1,3-diol;2-[[4-[[4-amino-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)anilino]methyl]phenol;4-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]ethyl]benzene-1,3-diol;2-[[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylanilino]methyl]phenol
CID 157162125
1-(2,4-dihydroxyphenyl)-2-(2-propan-2-ylphenoxy)ethanone
CID 724519
1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea
CID 135676243

Frequently Asked Questions

What is the IUPAC name of 4-[N-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylphenyl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-[N-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylphenyl]-C-methylcarbonimidoyl]benzene-1,3-diol (CID 135997127) is 4-[N-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylphenyl]-C-methylcarbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for 4-[N-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylphenyl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-[N-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylphenyl]-C-methylcarbonimidoyl]benzene-1,3-diol is C/C(=N\c1c(C)cc(Cc2cc(C)c(N)c(C(C)C)c2)cc1C(C)C)c1ccc(O)cc1O.
What is the InChIKey of 4-[N-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylphenyl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The InChIKey is VMESWMPNZMJRIV-AJBULDERSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-16(2)25-13-21(10-18(5)28(25)30)12-22-11-19(6)29(26(14-22)17(3)4)31-20(7)24-9-8-23(32)15-27(24)33/h8-11,13-17,32-33H,12,30H2,1-7H3/b31-20+.
What are the key properties of 4-[N-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylphenyl]-C-methylcarbonimidoyl]benzene-1,3-diol?
4-[N-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylphenyl]-C-methylcarbonimidoyl]benzene-1,3-diol has a molecular weight of 444.62 g/mol, XLogP of 7.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylphenyl]-C-methylcarbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 135997127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).