[4-[4-(methylideneamino)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate

C22H25NO2 — CID 59944846

IUPAC[4-[4-(methylideneamino)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate
SMILESC=Nc1ccc(-c2ccc(OC(=O)C3CCC(CC)CC3)cc2)cc1
InChIInChI=1S/C22H25NO2/c1-3-16-4-6-19(7-5-16)22(24)25-21-14-10-18(11-15-21)17-8-12-20(23-2)13-9-17/h8-16,19H,2-7H2,1H3
InChIKeyRGFNHEAPFCBWIP-UHFFFAOYSA-N
MW335.45 g/mol
LogP5.81
Rot. Bonds5

About [4-[4-(methylideneamino)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate

[4-[4-(methylideneamino)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate (PubChem CID 59944846) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is [4-[4-(methylideneamino)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[4-(methylideneamino)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate
PubChem CID59944846
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name[4-[4-(methylideneamino)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate
SMILESC=Nc1ccc(-c2ccc(OC(=O)C3CCC(CC)CC3)cc2)cc1
InChIInChI=1S/C22H25NO2/c1-3-16-4-6-19(7-5-16)22(24)25-21-14-10-18(11-15-21)17-8-12-20(23-2)13-9-17/h8-16,19H,2-7H2,1H3
InChIKeyRGFNHEAPFCBWIP-UHFFFAOYSA-N
XLogP5.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[4-(methylideneamino)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-prop-2-enoxyphenyl) 4-ethylcyclohexane-1-carboxylate
CID 15218955
phenyl 4-ethylcyclohexane-1-carboxylate
CID 53401345
(4-propanoyloxyphenyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 23334818
[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate
CID 54263129
[4-(4-propylcyclohexyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 70598371
ethane;phenyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 90929650
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
[4-[2-(4-pent-1-ynylphenyl)ethynyl]phenyl] 4-ethylcyclohexane-1-carboxylate
CID 67827853
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308851
(4-methylphenyl) 4-(silylmethyl)cyclohexane-1-carboxylate
CID 123331148

Frequently Asked Questions

What is the IUPAC name of [4-[4-(methylideneamino)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate?
The IUPAC name of [4-[4-(methylideneamino)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate (CID 59944846) is [4-[4-(methylideneamino)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[4-(methylideneamino)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[4-(methylideneamino)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate is C=Nc1ccc(-c2ccc(OC(=O)C3CCC(CC)CC3)cc2)cc1.
What is the InChIKey of [4-[4-(methylideneamino)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate?
The InChIKey is RGFNHEAPFCBWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-3-16-4-6-19(7-5-16)22(24)25-21-14-10-18(11-15-21)17-8-12-20(23-2)13-9-17/h8-16,19H,2-7H2,1H3.
What are the key properties of [4-[4-(methylideneamino)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate?
[4-[4-(methylideneamino)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(methylideneamino)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 59944846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).