4-[(E)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline

C25H27ClN2 — CID 3034791

IUPAC4-[(E)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline
SMILESCC/N=C1\C=C/C(=C(/c2ccc(NCC)c(C)c2)c2ccccc2Cl)C=C1C
InChIInChI=1S/C25H27ClN2/c1-5-27-23-13-11-19(15-17(23)3)25(21-9-7-8-10-22(21)26)20-12-14-24(28-6-2)18(4)16-20/h7-16,27H,5-6H2,1-4H3/b25-20+,28-24+
InChIKeyTVKGDNHBYVWSOH-TWCYPEEPSA-N
MW390.96 g/mol
LogP6.86
Rot. Bonds5

About 4-[(E)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline

4-[(E)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline (PubChem CID 3034791) has the molecular formula C25H27ClN2 and a molecular weight of 390.96 g/mol. Its IUPAC name is 4-[(E)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline.

Molecular Properties

Compound Name4-[(E)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline
PubChem CID3034791
Molecular FormulaC25H27ClN2
Molecular Weight390.96 g/mol
Exact Mass390.19
IUPAC Name4-[(E)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline
SMILESCC/N=C1\C=C/C(=C(/c2ccc(NCC)c(C)c2)c2ccccc2Cl)C=C1C
InChIInChI=1S/C25H27ClN2/c1-5-27-23-13-11-19(15-17(23)3)25(21-9-7-8-10-22(21)26)20-12-14-24(28-6-2)18(4)16-20/h7-16,27H,5-6H2,1-4H3/b25-20+,28-24+
InChIKeyTVKGDNHBYVWSOH-TWCYPEEPSA-N
XLogP6.86
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.96
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline?
The IUPAC name of 4-[(E)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline (CID 3034791) is 4-[(E)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline.
What is the SMILES notation for 4-[(E)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline?
The canonical SMILES for 4-[(E)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline is CC/N=C1\C=C/C(=C(/c2ccc(NCC)c(C)c2)c2ccccc2Cl)C=C1C.
What is the InChIKey of 4-[(E)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline?
The InChIKey is TVKGDNHBYVWSOH-TWCYPEEPSA-N. The full InChI is InChI=1S/C25H27ClN2/c1-5-27-23-13-11-19(15-17(23)3)25(21-9-7-8-10-22(21)26)20-12-14-24(28-6-2)18(4)16-20/h7-16,27H,5-6H2,1-4H3/b25-20+,28-24+.
What are the key properties of 4-[(E)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline?
4-[(E)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline has a molecular weight of 390.96 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline is sourced from PubChem (CID 3034791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).