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

C25H28Cl2N2 — CID 11967988

IUPAC4-[(Z)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline;hydrochloride
SMILESCC/N=C1\C=C/C(=C(\c2ccc(NCC)c(C)c2)c2ccccc2Cl)C=C1C.Cl
InChIInChI=1S/C25H27ClN2.ClH/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;1H/b25-20-,28-24+;
InChIKeyMDOWYKFAQVNQJR-BUANJGQISA-N
MW427.42 g/mol
LogP7.28
Rot. Bonds5

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

4-[(Z)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline;hydrochloride (PubChem CID 11967988) has the molecular formula C25H28Cl2N2 and a molecular weight of 427.42 g/mol. Its IUPAC name is 4-[(Z)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline;hydrochloride.

Molecular Properties

Compound Name4-[(Z)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline;hydrochloride
PubChem CID11967988
Molecular FormulaC25H28Cl2N2
Molecular Weight427.42 g/mol
Exact Mass426.16
IUPAC Name4-[(Z)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline;hydrochloride
SMILESCC/N=C1\C=C/C(=C(\c2ccc(NCC)c(C)c2)c2ccccc2Cl)C=C1C.Cl
InChIInChI=1S/C25H27ClN2.ClH/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;1H/b25-20-,28-24+;
InChIKeyMDOWYKFAQVNQJR-BUANJGQISA-N
XLogP7.28
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 57.28
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-[(Z)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline;hydrochloride?
The IUPAC name of 4-[(Z)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline;hydrochloride (CID 11967988) is 4-[(Z)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline;hydrochloride.
What is the SMILES notation for 4-[(Z)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline;hydrochloride?
The canonical SMILES for 4-[(Z)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline;hydrochloride is CC/N=C1\C=C/C(=C(\c2ccc(NCC)c(C)c2)c2ccccc2Cl)C=C1C.Cl.
What is the InChIKey of 4-[(Z)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline;hydrochloride?
The InChIKey is MDOWYKFAQVNQJR-BUANJGQISA-N. The full InChI is InChI=1S/C25H27ClN2.ClH/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;1H/b25-20-,28-24+;.
What are the key properties of 4-[(Z)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline;hydrochloride?
4-[(Z)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline;hydrochloride has a molecular weight of 427.42 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline;hydrochloride is sourced from PubChem (CID 11967988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).