2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-[4-[3-methyloct-1-en-2-yl(propyl)amino]butyl]phenol

C31H46N2O — CID 143815956

IUPAC2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-[4-[3-methyloct-1-en-2-yl(propyl)amino]butyl]phenol
SMILESC=C(C(C)CCCCC)N(CCC)CCCCc1ccc(O)c(/C(C)=N/c2ccccc2C)c1
InChIInChI=1S/C31H46N2O/c1-7-9-10-15-24(3)27(6)33(21-8-2)22-14-13-17-28-19-20-31(34)29(23-28)26(5)32-30-18-12-11-16-25(30)4/h11-12,16,18-20,23-24,34H,6-10,13-15,17,21-22H2,1-5H3/b32-26+
InChIKeyXRNPCVJLYYYMGO-HMZBKAONSA-N
MW462.72 g/mol
LogP8.61
Rot. Bonds15

About 2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-[4-[3-methyloct-1-en-2-yl(propyl)amino]butyl]phenol

2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-[4-[3-methyloct-1-en-2-yl(propyl)amino]butyl]phenol (PubChem CID 143815956) has the molecular formula C31H46N2O and a molecular weight of 462.72 g/mol. Its IUPAC name is 2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-[4-[3-methyloct-1-en-2-yl(propyl)amino]butyl]phenol.

Molecular Properties

Compound Name2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-[4-[3-methyloct-1-en-2-yl(propyl)amino]butyl]phenol
PubChem CID143815956
Molecular FormulaC31H46N2O
Molecular Weight462.72 g/mol
Exact Mass462.36
IUPAC Name2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-[4-[3-methyloct-1-en-2-yl(propyl)amino]butyl]phenol
SMILESC=C(C(C)CCCCC)N(CCC)CCCCc1ccc(O)c(/C(C)=N/c2ccccc2C)c1
InChIInChI=1S/C31H46N2O/c1-7-9-10-15-24(3)27(6)33(21-8-2)22-14-13-17-28-19-20-31(34)29(23-28)26(5)32-30-18-12-11-16-25(30)4/h11-12,16,18-20,23-24,34H,6-10,13-15,17,21-22H2,1-5H3/b32-26+
InChIKeyXRNPCVJLYYYMGO-HMZBKAONSA-N
XLogP8.61
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hexyl-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol
CID 135698782
1-(2-hydroxy-5-nonylphenyl)ethanone
CID 10869095
4-hexyl-2-[(Z)-1-hydroxy-2-phenylethenyl]phenol
CID 5376500
butylbenzene;N-(2-methylphenyl)-1-(4-methylphenyl)ethanimine
CID 143802806
2-ethyl-1-N',9-N'-bis(2-hydroxy-5-octylbenzoyl)-8-methylnonanedihydrazide
CID 101307409
2-methyl-4-octadecylphenol
CID 3022311
4-butyl-2-methylphenol
CID 10964856
5-heptyl-N-[2-[(5-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide
CID 101305952
2-[C-butan-2-yl-N-(2-methylphenyl)carbonimidoyl]phenol
CID 167081511
2-[(2-hydroxy-5-pentylphenyl)diazenyl]-4-pentylphenol
CID 177435074
4-pentyl-2-phenylphenol
CID 154147556
4-hexyl-2-propan-2-ylphenol
CID 154277952

Frequently Asked Questions

What is the IUPAC name of 2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-[4-[3-methyloct-1-en-2-yl(propyl)amino]butyl]phenol?
The IUPAC name of 2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-[4-[3-methyloct-1-en-2-yl(propyl)amino]butyl]phenol (CID 143815956) is 2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-[4-[3-methyloct-1-en-2-yl(propyl)amino]butyl]phenol.
What is the SMILES notation for 2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-[4-[3-methyloct-1-en-2-yl(propyl)amino]butyl]phenol?
The canonical SMILES for 2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-[4-[3-methyloct-1-en-2-yl(propyl)amino]butyl]phenol is C=C(C(C)CCCCC)N(CCC)CCCCc1ccc(O)c(/C(C)=N/c2ccccc2C)c1.
What is the InChIKey of 2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-[4-[3-methyloct-1-en-2-yl(propyl)amino]butyl]phenol?
The InChIKey is XRNPCVJLYYYMGO-HMZBKAONSA-N. The full InChI is InChI=1S/C31H46N2O/c1-7-9-10-15-24(3)27(6)33(21-8-2)22-14-13-17-28-19-20-31(34)29(23-28)26(5)32-30-18-12-11-16-25(30)4/h11-12,16,18-20,23-24,34H,6-10,13-15,17,21-22H2,1-5H3/b32-26+.
What are the key properties of 2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-[4-[3-methyloct-1-en-2-yl(propyl)amino]butyl]phenol?
2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-[4-[3-methyloct-1-en-2-yl(propyl)amino]butyl]phenol has a molecular weight of 462.72 g/mol, XLogP of 8.61, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-[4-[3-methyloct-1-en-2-yl(propyl)amino]butyl]phenol is sourced from PubChem (CID 143815956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).