N-(1-ethoxybutyl)-2-methanimidoyl-4-[(E)-1-(4-methylphenyl)-2-phenylbut-1-enyl]aniline

C30H36N2O — CID 145199920

IUPACN-(1-ethoxybutyl)-2-methanimidoyl-4-[(E)-1-(4-methylphenyl)-2-phenylbut-1-enyl]aniline
SMILES[H]/N=C/c1cc(/C(=C(\CC)c2ccccc2)c2ccc(C)cc2)ccc1NC(CCC)OCC
InChIInChI=1S/C30H36N2O/c1-5-11-29(33-7-3)32-28-19-18-25(20-26(28)21-31)30(24-16-14-22(4)15-17-24)27(6-2)23-12-9-8-10-13-23/h8-10,12-21,29,31-32H,5-7,11H2,1-4H3/b30-27+,31-21+
InChIKeyZJACWOGWYSOTDG-STPGNIRLSA-N
MW440.63 g/mol
LogP7.94
Rot. Bonds11

About N-(1-ethoxybutyl)-2-methanimidoyl-4-[(E)-1-(4-methylphenyl)-2-phenylbut-1-enyl]aniline

N-(1-ethoxybutyl)-2-methanimidoyl-4-[(E)-1-(4-methylphenyl)-2-phenylbut-1-enyl]aniline (PubChem CID 145199920) has the molecular formula C30H36N2O and a molecular weight of 440.63 g/mol. Its IUPAC name is N-(1-ethoxybutyl)-2-methanimidoyl-4-[(E)-1-(4-methylphenyl)-2-phenylbut-1-enyl]aniline.

Molecular Properties

Compound NameN-(1-ethoxybutyl)-2-methanimidoyl-4-[(E)-1-(4-methylphenyl)-2-phenylbut-1-enyl]aniline
PubChem CID145199920
Molecular FormulaC30H36N2O
Molecular Weight440.63 g/mol
Exact Mass440.28
IUPAC NameN-(1-ethoxybutyl)-2-methanimidoyl-4-[(E)-1-(4-methylphenyl)-2-phenylbut-1-enyl]aniline
SMILES[H]/N=C/c1cc(/C(=C(\CC)c2ccccc2)c2ccc(C)cc2)ccc1NC(CCC)OCC
InChIInChI=1S/C30H36N2O/c1-5-11-29(33-7-3)32-28-19-18-25(20-26(28)21-31)30(24-16-14-22(4)15-17-24)27(6-2)23-12-9-8-10-13-23/h8-10,12-21,29,31-32H,5-7,11H2,1-4H3/b30-27+,31-21+
InChIKeyZJACWOGWYSOTDG-STPGNIRLSA-N
XLogP7.94
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[(E)-1-[4-(1-ethoxybutylamino)-3-methanimidoylphenyl]-2-(2-methylphenyl)but-1-enyl]phenoxy]ethylamino]ethanol
CID 145199869
1-[(E)-1,2-diphenylbut-1-enyl]-4-methylbenzene;ethane
CID 143267176
4-bromo-N-(1-ethoxypropyl)-2-methanimidoylaniline
CID 177232352
4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenol
CID 10567272
potassium;1-[(Z)-1,2-diphenylbut-1-enyl]-4-methylbenzene;methyl(propyl)azanide
CID 155723292
2-ethoxy-2-[2-methanimidoyl-4-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]anilino]acetic acid
CID 166082031
1-[(Z)-1,2-diphenylbut-1-enyl]-4-methoxybenzene;ethane
CID 170597875
1-(methoxymethoxy)-4-[1-[4-(methoxymethoxy)phenyl]-2-phenylbut-1-enyl]benzene
CID 138319933
N-cyclohexyl-4-[(E)-1-[4-[3-[3-ethenyl-2,5-dimethylidene-4-[(Z)-prop-1-enyl]pyrrol-1-yl]propyl]phenyl]-2-phenylbut-1-enyl]-2-methanimidoylaniline
CID 145199927
1-ethoxy-4-[1-(4-methoxyphenyl)-1-phenylbut-1-en-2-yl]benzene
CID 173277098
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
N-ethyl-3-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenyl]propan-1-amine
CID 145199812

Frequently Asked Questions

What is the IUPAC name of N-(1-ethoxybutyl)-2-methanimidoyl-4-[(E)-1-(4-methylphenyl)-2-phenylbut-1-enyl]aniline?
The IUPAC name of N-(1-ethoxybutyl)-2-methanimidoyl-4-[(E)-1-(4-methylphenyl)-2-phenylbut-1-enyl]aniline (CID 145199920) is N-(1-ethoxybutyl)-2-methanimidoyl-4-[(E)-1-(4-methylphenyl)-2-phenylbut-1-enyl]aniline.
What is the SMILES notation for N-(1-ethoxybutyl)-2-methanimidoyl-4-[(E)-1-(4-methylphenyl)-2-phenylbut-1-enyl]aniline?
The canonical SMILES for N-(1-ethoxybutyl)-2-methanimidoyl-4-[(E)-1-(4-methylphenyl)-2-phenylbut-1-enyl]aniline is [H]/N=C/c1cc(/C(=C(\CC)c2ccccc2)c2ccc(C)cc2)ccc1NC(CCC)OCC.
What is the InChIKey of N-(1-ethoxybutyl)-2-methanimidoyl-4-[(E)-1-(4-methylphenyl)-2-phenylbut-1-enyl]aniline?
The InChIKey is ZJACWOGWYSOTDG-STPGNIRLSA-N. The full InChI is InChI=1S/C30H36N2O/c1-5-11-29(33-7-3)32-28-19-18-25(20-26(28)21-31)30(24-16-14-22(4)15-17-24)27(6-2)23-12-9-8-10-13-23/h8-10,12-21,29,31-32H,5-7,11H2,1-4H3/b30-27+,31-21+.
What are the key properties of N-(1-ethoxybutyl)-2-methanimidoyl-4-[(E)-1-(4-methylphenyl)-2-phenylbut-1-enyl]aniline?
N-(1-ethoxybutyl)-2-methanimidoyl-4-[(E)-1-(4-methylphenyl)-2-phenylbut-1-enyl]aniline has a molecular weight of 440.63 g/mol, XLogP of 7.94, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethoxybutyl)-2-methanimidoyl-4-[(E)-1-(4-methylphenyl)-2-phenylbut-1-enyl]aniline is sourced from PubChem (CID 145199920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).