(4-aminophenyl) 4-[1-(4-hexylcyclohexyl)ethyl]cyclohexane-1-carboxylate

C27H43NO2 — CID 22157228

IUPAC(4-aminophenyl) 4-[1-(4-hexylcyclohexyl)ethyl]cyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(C(C)C2CCC(C(=O)Oc3ccc(N)cc3)CC2)CC1
InChIInChI=1S/C27H43NO2/c1-3-4-5-6-7-21-8-10-22(11-9-21)20(2)23-12-14-24(15-13-23)27(29)30-26-18-16-25(28)17-19-26/h16-24H,3-15,28H2,1-2H3
InChIKeyYMVUYIRZYGXGFK-UHFFFAOYSA-N
MW413.65 g/mol
LogP7.39
Rot. Bonds9

About (4-aminophenyl) 4-[1-(4-hexylcyclohexyl)ethyl]cyclohexane-1-carboxylate

(4-aminophenyl) 4-[1-(4-hexylcyclohexyl)ethyl]cyclohexane-1-carboxylate (PubChem CID 22157228) has the molecular formula C27H43NO2 and a molecular weight of 413.65 g/mol. Its IUPAC name is (4-aminophenyl) 4-[1-(4-hexylcyclohexyl)ethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-aminophenyl) 4-[1-(4-hexylcyclohexyl)ethyl]cyclohexane-1-carboxylate
PubChem CID22157228
Molecular FormulaC27H43NO2
Molecular Weight413.65 g/mol
Exact Mass413.33
IUPAC Name(4-aminophenyl) 4-[1-(4-hexylcyclohexyl)ethyl]cyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(C(C)C2CCC(C(=O)Oc3ccc(N)cc3)CC2)CC1
InChIInChI=1S/C27H43NO2/c1-3-4-5-6-7-21-8-10-22(11-9-21)20(2)23-12-14-24(15-13-23)27(29)30-26-18-16-25(28)17-19-26/h16-24H,3-15,28H2,1-2H3
InChIKeyYMVUYIRZYGXGFK-UHFFFAOYSA-N
XLogP7.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.65
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-heptylcyclohexanecarbonyl)oxyphenyl]-4,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-heptylcyclohexane-1-carboxylate
CID 87515710
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
[4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 3126273
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 139725405
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
[4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 57060143

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) 4-[1-(4-hexylcyclohexyl)ethyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-aminophenyl) 4-[1-(4-hexylcyclohexyl)ethyl]cyclohexane-1-carboxylate (CID 22157228) is (4-aminophenyl) 4-[1-(4-hexylcyclohexyl)ethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-aminophenyl) 4-[1-(4-hexylcyclohexyl)ethyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-aminophenyl) 4-[1-(4-hexylcyclohexyl)ethyl]cyclohexane-1-carboxylate is CCCCCCC1CCC(C(C)C2CCC(C(=O)Oc3ccc(N)cc3)CC2)CC1.
What is the InChIKey of (4-aminophenyl) 4-[1-(4-hexylcyclohexyl)ethyl]cyclohexane-1-carboxylate?
The InChIKey is YMVUYIRZYGXGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO2/c1-3-4-5-6-7-21-8-10-22(11-9-21)20(2)23-12-14-24(15-13-23)27(29)30-26-18-16-25(28)17-19-26/h16-24H,3-15,28H2,1-2H3.
What are the key properties of (4-aminophenyl) 4-[1-(4-hexylcyclohexyl)ethyl]cyclohexane-1-carboxylate?
(4-aminophenyl) 4-[1-(4-hexylcyclohexyl)ethyl]cyclohexane-1-carboxylate has a molecular weight of 413.65 g/mol, XLogP of 7.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) 4-[1-(4-hexylcyclohexyl)ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 22157228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).