2-[N-[2-[2-[[(2-hydroxy-3,5-dimethylphenyl)-phenylmethylidene]amino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-4,6-dimethylphenol

C34H37N3O2 — CID 139177864

IUPAC2-[N-[2-[2-[[(2-hydroxy-3,5-dimethylphenyl)-phenylmethylidene]amino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(/C(=N/CCNCC/N=C(\c2ccccc2)c2cc(C)cc(C)c2O)c2ccccc2)c1
InChIInChI=1S/C34H37N3O2/c1-23-19-25(3)33(38)29(21-23)31(27-11-7-5-8-12-27)36-17-15-35-16-18-37-32(28-13-9-6-10-14-28)30-22-24(2)20-26(4)34(30)39/h5-14,19-22,35,38-39H,15-18H2,1-4H3/b36-31+,37-32+
InChIKeyMXMDUVKQFASXTP-NBTMAVPQSA-N
MW519.69 g/mol
LogP6.30
Rot. Bonds10

About 2-[N-[2-[2-[[(2-hydroxy-3,5-dimethylphenyl)-phenylmethylidene]amino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-4,6-dimethylphenol

2-[N-[2-[2-[[(2-hydroxy-3,5-dimethylphenyl)-phenylmethylidene]amino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-4,6-dimethylphenol (PubChem CID 139177864) has the molecular formula C34H37N3O2 and a molecular weight of 519.69 g/mol. Its IUPAC name is 2-[N-[2-[2-[[(2-hydroxy-3,5-dimethylphenyl)-phenylmethylidene]amino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-4,6-dimethylphenol.

Molecular Properties

Compound Name2-[N-[2-[2-[[(2-hydroxy-3,5-dimethylphenyl)-phenylmethylidene]amino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-4,6-dimethylphenol
PubChem CID139177864
Molecular FormulaC34H37N3O2
Molecular Weight519.69 g/mol
Exact Mass519.29
IUPAC Name2-[N-[2-[2-[[(2-hydroxy-3,5-dimethylphenyl)-phenylmethylidene]amino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(/C(=N/CCNCC/N=C(\c2ccccc2)c2cc(C)cc(C)c2O)c2ccccc2)c1
InChIInChI=1S/C34H37N3O2/c1-23-19-25(3)33(38)29(21-23)31(27-11-7-5-8-12-27)36-17-15-35-16-18-37-32(28-13-9-6-10-14-28)30-22-24(2)20-26(4)34(30)39/h5-14,19-22,35,38-39H,15-18H2,1-4H3/b36-31+,37-32+
InChIKeyMXMDUVKQFASXTP-NBTMAVPQSA-N
XLogP6.30
TPSA77.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2,6-bis[C-phenyl-N-(2-phenylselanylethyl)carbonimidoyl]phenol
CID 136744282
1,1-diphenyl-N-[1-(2,4,6-trimethylphenyl)ethyl]methanimine
CID 589790
5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 136869860
(NE)-N-[(2-methylphenyl)-phenylmethylidene]hydroxylamine
CID 12003652
2-hydroxy-5-methyl-3-(3-oxo-3-phenylpropanoyl)benzoic acid
CID 102378890
4-chloro-2-[N-(2-chloroethyl)-C-phenylcarbonimidoyl]-N-methylaniline
CID 154269566
N-(3,5-dimethylphenyl)-1,1-diphenylmethanimine
CID 11033428
N-[1-(2-hydroxy-3,5-dimethylphenyl)pentylideneamino]benzenesulfonamide
CID 4065035
(2-hydroxy-3,5-dimethylphenyl)-(4-methylphenyl)methanone
CID 13251027
2-[(Z)-N-anilino-C-phenylcarbonimidoyl]-4-methylphenol
CID 136704880
(NZ)-N-[(4-methylphenyl)-phenylmethylidene]hydroxylamine
CID 6303063
3-(benzhydrylideneamino)propanal
CID 11447740

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-[2-[[(2-hydroxy-3,5-dimethylphenyl)-phenylmethylidene]amino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-4,6-dimethylphenol?
The IUPAC name of 2-[N-[2-[2-[[(2-hydroxy-3,5-dimethylphenyl)-phenylmethylidene]amino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-4,6-dimethylphenol (CID 139177864) is 2-[N-[2-[2-[[(2-hydroxy-3,5-dimethylphenyl)-phenylmethylidene]amino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-4,6-dimethylphenol.
What is the SMILES notation for 2-[N-[2-[2-[[(2-hydroxy-3,5-dimethylphenyl)-phenylmethylidene]amino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-4,6-dimethylphenol?
The canonical SMILES for 2-[N-[2-[2-[[(2-hydroxy-3,5-dimethylphenyl)-phenylmethylidene]amino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-4,6-dimethylphenol is Cc1cc(C)c(O)c(/C(=N/CCNCC/N=C(\c2ccccc2)c2cc(C)cc(C)c2O)c2ccccc2)c1.
What is the InChIKey of 2-[N-[2-[2-[[(2-hydroxy-3,5-dimethylphenyl)-phenylmethylidene]amino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-4,6-dimethylphenol?
The InChIKey is MXMDUVKQFASXTP-NBTMAVPQSA-N. The full InChI is InChI=1S/C34H37N3O2/c1-23-19-25(3)33(38)29(21-23)31(27-11-7-5-8-12-27)36-17-15-35-16-18-37-32(28-13-9-6-10-14-28)30-22-24(2)20-26(4)34(30)39/h5-14,19-22,35,38-39H,15-18H2,1-4H3/b36-31+,37-32+.
What are the key properties of 2-[N-[2-[2-[[(2-hydroxy-3,5-dimethylphenyl)-phenylmethylidene]amino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-4,6-dimethylphenol?
2-[N-[2-[2-[[(2-hydroxy-3,5-dimethylphenyl)-phenylmethylidene]amino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-4,6-dimethylphenol has a molecular weight of 519.69 g/mol, XLogP of 6.30, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-[2-[[(2-hydroxy-3,5-dimethylphenyl)-phenylmethylidene]amino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-4,6-dimethylphenol is sourced from PubChem (CID 139177864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).