4-[4-[(E)-2-[4-(4-ethoxycyclohexyl)phenyl]peroxyethenyl]phenoxy]benzene-1,3-diamine

C28H32N2O4 — CID 173381498

IUPAC4-[4-[(E)-2-[4-(4-ethoxycyclohexyl)phenyl]peroxyethenyl]phenoxy]benzene-1,3-diamine
SMILESCCOC1CCC(c2ccc(OO/C=C/c3ccc(Oc4ccc(N)cc4N)cc3)cc2)CC1
InChIInChI=1S/C28H32N2O4/c1-2-31-24-12-5-21(6-13-24)22-7-14-26(15-8-22)34-32-18-17-20-3-10-25(11-4-20)33-28-16-9-23(29)19-27(28)30/h3-4,7-11,14-19,21,24H,2,5-6,12-13,29-30H2,1H3/b18-17+
InChIKeyUEHXHCBKMUNOTQ-ISLYRVAYSA-N
MW460.57 g/mol
LogP6.69
Rot. Bonds9

About 4-[4-[(E)-2-[4-(4-ethoxycyclohexyl)phenyl]peroxyethenyl]phenoxy]benzene-1,3-diamine

4-[4-[(E)-2-[4-(4-ethoxycyclohexyl)phenyl]peroxyethenyl]phenoxy]benzene-1,3-diamine (PubChem CID 173381498) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 4-[4-[(E)-2-[4-(4-ethoxycyclohexyl)phenyl]peroxyethenyl]phenoxy]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[4-[(E)-2-[4-(4-ethoxycyclohexyl)phenyl]peroxyethenyl]phenoxy]benzene-1,3-diamine
PubChem CID173381498
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name4-[4-[(E)-2-[4-(4-ethoxycyclohexyl)phenyl]peroxyethenyl]phenoxy]benzene-1,3-diamine
SMILESCCOC1CCC(c2ccc(OO/C=C/c3ccc(Oc4ccc(N)cc4N)cc3)cc2)CC1
InChIInChI=1S/C28H32N2O4/c1-2-31-24-12-5-21(6-13-24)22-7-14-26(15-8-22)34-32-18-17-20-3-10-25(11-4-20)33-28-16-9-23(29)19-27(28)30/h3-4,7-11,14-19,21,24H,2,5-6,12-13,29-30H2,1H3/b18-17+
InChIKeyUEHXHCBKMUNOTQ-ISLYRVAYSA-N
XLogP6.69
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[4-(4-heptylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]benzene-1,3-diamine
CID 160862839
[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxycyclohexane-1-carboxylate
CID 91026534
[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl] 2-[(3,5-diaminophenoxy)methoxy]acetate;4-[[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]oxymethoxy]benzene-1,3-diamine;[4-(4-ethylcyclohexyl)cyclohexyl] 2-[(3,5-diaminophenoxy)methoxy]acetate;[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl] 2-[(3,5-diaminophenoxy)methoxy]acetate;[4-(4-ethylcyclohexyl)phenyl] 2-[(3,5-diaminophenoxy)methoxy]acetate;methane
CID 158784509
1-(4-propylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 19700194
4-(2,4-diaminophenoxy)phenol
CID 19971372
4-[4-(4-octoxyphenyl)phenoxy]benzene-1,3-diamine
CID 58747356
4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene-1,3-diamine
CID 58289319
5-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]peroxyethenyl]phenyl]peroxybenzene-1,3-diamine
CID 173465073
4-[4-(4-benzylcyclohexyl)phenoxy]aniline
CID 141158103
4-(4-cyclohexylphenoxy)-3-(trifluoromethyl)aniline
CID 671283
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene
CID 89429785
1-[(E)-2-fluoroethenyl]-4-(4-hexylcyclohexyl)benzene
CID 19781015

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-[4-(4-ethoxycyclohexyl)phenyl]peroxyethenyl]phenoxy]benzene-1,3-diamine?
The IUPAC name of 4-[4-[(E)-2-[4-(4-ethoxycyclohexyl)phenyl]peroxyethenyl]phenoxy]benzene-1,3-diamine (CID 173381498) is 4-[4-[(E)-2-[4-(4-ethoxycyclohexyl)phenyl]peroxyethenyl]phenoxy]benzene-1,3-diamine.
What is the SMILES notation for 4-[4-[(E)-2-[4-(4-ethoxycyclohexyl)phenyl]peroxyethenyl]phenoxy]benzene-1,3-diamine?
The canonical SMILES for 4-[4-[(E)-2-[4-(4-ethoxycyclohexyl)phenyl]peroxyethenyl]phenoxy]benzene-1,3-diamine is CCOC1CCC(c2ccc(OO/C=C/c3ccc(Oc4ccc(N)cc4N)cc3)cc2)CC1.
What is the InChIKey of 4-[4-[(E)-2-[4-(4-ethoxycyclohexyl)phenyl]peroxyethenyl]phenoxy]benzene-1,3-diamine?
The InChIKey is UEHXHCBKMUNOTQ-ISLYRVAYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-2-31-24-12-5-21(6-13-24)22-7-14-26(15-8-22)34-32-18-17-20-3-10-25(11-4-20)33-28-16-9-23(29)19-27(28)30/h3-4,7-11,14-19,21,24H,2,5-6,12-13,29-30H2,1H3/b18-17+.
What are the key properties of 4-[4-[(E)-2-[4-(4-ethoxycyclohexyl)phenyl]peroxyethenyl]phenoxy]benzene-1,3-diamine?
4-[4-[(E)-2-[4-(4-ethoxycyclohexyl)phenyl]peroxyethenyl]phenoxy]benzene-1,3-diamine has a molecular weight of 460.57 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-[4-(4-ethoxycyclohexyl)phenyl]peroxyethenyl]phenoxy]benzene-1,3-diamine is sourced from PubChem (CID 173381498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).