2-(N-ethyl-C-methylcarbonimidoyl)-6-[[[2-[[3-(N-ethyl-C-methylcarbonimidoyl)-2-hydroxy-5-methylphenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methylphenol

C32H48N4O2 — CID 138465406

IUPAC2-(N-ethyl-C-methylcarbonimidoyl)-6-[[[2-[[3-(N-ethyl-C-methylcarbonimidoyl)-2-hydroxy-5-methylphenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methylphenol
SMILESCC/N=C(\C)c1cc(C)cc(CN(C)C2CCCCC2N(C)Cc2cc(C)cc(/C(C)=N/CC)c2O)c1O
InChIInChI=1S/C32H48N4O2/c1-9-33-23(5)27-17-21(3)15-25(31(27)37)19-35(7)29-13-11-12-14-30(29)36(8)20-26-16-22(4)18-28(32(26)38)24(6)34-10-2/h15-18,29-30,37-38H,9-14,19-20H2,1-8H3/b33-23+,34-24+
InChIKeyPGLNRNXLSAGKSQ-IENBMRAWSA-N
MW520.76 g/mol
LogP6.25
Rot. Bonds10

About 2-(N-ethyl-C-methylcarbonimidoyl)-6-[[[2-[[3-(N-ethyl-C-methylcarbonimidoyl)-2-hydroxy-5-methylphenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methylphenol

2-(N-ethyl-C-methylcarbonimidoyl)-6-[[[2-[[3-(N-ethyl-C-methylcarbonimidoyl)-2-hydroxy-5-methylphenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methylphenol (PubChem CID 138465406) has the molecular formula C32H48N4O2 and a molecular weight of 520.76 g/mol. Its IUPAC name is 2-(N-ethyl-C-methylcarbonimidoyl)-6-[[[2-[[3-(N-ethyl-C-methylcarbonimidoyl)-2-hydroxy-5-methylphenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-(N-ethyl-C-methylcarbonimidoyl)-6-[[[2-[[3-(N-ethyl-C-methylcarbonimidoyl)-2-hydroxy-5-methylphenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methylphenol
PubChem CID138465406
Molecular FormulaC32H48N4O2
Molecular Weight520.76 g/mol
Exact Mass520.38
IUPAC Name2-(N-ethyl-C-methylcarbonimidoyl)-6-[[[2-[[3-(N-ethyl-C-methylcarbonimidoyl)-2-hydroxy-5-methylphenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methylphenol
SMILESCC/N=C(\C)c1cc(C)cc(CN(C)C2CCCCC2N(C)Cc2cc(C)cc(/C(C)=N/CC)c2O)c1O
InChIInChI=1S/C32H48N4O2/c1-9-33-23(5)27-17-21(3)15-25(31(27)37)19-35(7)29-13-11-12-14-30(29)36(8)20-26-16-22(4)18-28(32(26)38)24(6)34-10-2/h15-18,29-30,37-38H,9-14,19-20H2,1-8H3/b33-23+,34-24+
InChIKeyPGLNRNXLSAGKSQ-IENBMRAWSA-N
XLogP6.25
TPSA71.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(N-ethyl-C-methylcarbonimidoyl)-6-[[[2-[[3-(N-ethyl-C-methylcarbonimidoyl)-2-hydroxy-5-methylphenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methylphenol with MolForge

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Related Compounds

2-[[[2-[[2-hydroxy-5-methyl-3-[1-(2-methylpropylamino)ethyl]phenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methyl-6-[1-(2-methylpropylamino)ethyl]phenol
CID 138465497
2-[[(2-aminocyclohexyl)-methylamino]methyl]-6-methanimidoyl-4-methylphenol
CID 142273238
2,4-dibutyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol
CID 130247611
4-bromo-2-methyl-6-[[methyl-(2-methylcyclohexyl)amino]methyl]phenol
CID 112621836
acetic acid;copper;2-[[[(1S,2S)-2-[(2-hydroxyphenyl)methyl-methylamino]cyclohexyl]-methylamino]methyl]phenol
CID 11496596
2-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]-4-nitrophenol
CID 130249224
1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]-2-(methylamino)ethanone
CID 117345357
2-bromo-N-[(3,5-dimethylphenyl)methyl]-N-methylcyclohexan-1-amine
CID 102637234
2-tert-butyl-6-[[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclohexyl]-ethylamino]methyl]-4-methylphenol
CID 136883588
2-N-methyl-2-N-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1,2-diamine
CID 102639798
2-bromo-N-methyl-N-[(2,4,6-trimethylphenyl)methyl]cyclohexan-1-amine
CID 102637218
6-[[methyl-(2-methylcyclohexyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 47164420

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-C-methylcarbonimidoyl)-6-[[[2-[[3-(N-ethyl-C-methylcarbonimidoyl)-2-hydroxy-5-methylphenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methylphenol?
The IUPAC name of 2-(N-ethyl-C-methylcarbonimidoyl)-6-[[[2-[[3-(N-ethyl-C-methylcarbonimidoyl)-2-hydroxy-5-methylphenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methylphenol (CID 138465406) is 2-(N-ethyl-C-methylcarbonimidoyl)-6-[[[2-[[3-(N-ethyl-C-methylcarbonimidoyl)-2-hydroxy-5-methylphenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methylphenol.
What is the SMILES notation for 2-(N-ethyl-C-methylcarbonimidoyl)-6-[[[2-[[3-(N-ethyl-C-methylcarbonimidoyl)-2-hydroxy-5-methylphenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methylphenol?
The canonical SMILES for 2-(N-ethyl-C-methylcarbonimidoyl)-6-[[[2-[[3-(N-ethyl-C-methylcarbonimidoyl)-2-hydroxy-5-methylphenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methylphenol is CC/N=C(\C)c1cc(C)cc(CN(C)C2CCCCC2N(C)Cc2cc(C)cc(/C(C)=N/CC)c2O)c1O.
What is the InChIKey of 2-(N-ethyl-C-methylcarbonimidoyl)-6-[[[2-[[3-(N-ethyl-C-methylcarbonimidoyl)-2-hydroxy-5-methylphenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methylphenol?
The InChIKey is PGLNRNXLSAGKSQ-IENBMRAWSA-N. The full InChI is InChI=1S/C32H48N4O2/c1-9-33-23(5)27-17-21(3)15-25(31(27)37)19-35(7)29-13-11-12-14-30(29)36(8)20-26-16-22(4)18-28(32(26)38)24(6)34-10-2/h15-18,29-30,37-38H,9-14,19-20H2,1-8H3/b33-23+,34-24+.
What are the key properties of 2-(N-ethyl-C-methylcarbonimidoyl)-6-[[[2-[[3-(N-ethyl-C-methylcarbonimidoyl)-2-hydroxy-5-methylphenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methylphenol?
2-(N-ethyl-C-methylcarbonimidoyl)-6-[[[2-[[3-(N-ethyl-C-methylcarbonimidoyl)-2-hydroxy-5-methylphenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methylphenol has a molecular weight of 520.76 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-C-methylcarbonimidoyl)-6-[[[2-[[3-(N-ethyl-C-methylcarbonimidoyl)-2-hydroxy-5-methylphenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methylphenol is sourced from PubChem (CID 138465406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).