[4-[2-[3-(4-butylcyclohexyl)anilino]-2-oxoethyl]-2-methoxyphenyl] acetate

C27H35NO4 — CID 142193429

IUPAC[4-[2-[3-(4-butylcyclohexyl)anilino]-2-oxoethyl]-2-methoxyphenyl] acetate
SMILESCCCCC1CCC(c2cccc(NC(=O)Cc3ccc(OC(C)=O)c(OC)c3)c2)CC1
InChIInChI=1S/C27H35NO4/c1-4-5-7-20-10-13-22(14-11-20)23-8-6-9-24(18-23)28-27(30)17-21-12-15-25(32-19(2)29)26(16-21)31-3/h6,8-9,12,15-16,18,20,22H,4-5,7,10-11,13-14,17H2,1-3H3,(H,28,30)
InChIKeyHGLCGFUFDZJZQZ-UHFFFAOYSA-N
MW437.58 g/mol
LogP6.27
Rot. Bonds9

About [4-[2-[3-(4-butylcyclohexyl)anilino]-2-oxoethyl]-2-methoxyphenyl] acetate

[4-[2-[3-(4-butylcyclohexyl)anilino]-2-oxoethyl]-2-methoxyphenyl] acetate (PubChem CID 142193429) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is [4-[2-[3-(4-butylcyclohexyl)anilino]-2-oxoethyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[2-[3-(4-butylcyclohexyl)anilino]-2-oxoethyl]-2-methoxyphenyl] acetate
PubChem CID142193429
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Name[4-[2-[3-(4-butylcyclohexyl)anilino]-2-oxoethyl]-2-methoxyphenyl] acetate
SMILESCCCCC1CCC(c2cccc(NC(=O)Cc3ccc(OC(C)=O)c(OC)c3)c2)CC1
InChIInChI=1S/C27H35NO4/c1-4-5-7-20-10-13-22(14-11-20)23-8-6-9-24(18-23)28-27(30)17-21-12-15-25(32-19(2)29)26(16-21)31-3/h6,8-9,12,15-16,18,20,22H,4-5,7,10-11,13-14,17H2,1-3H3,(H,28,30)
InChIKeyHGLCGFUFDZJZQZ-UHFFFAOYSA-N
XLogP6.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-butylcyclohexyl)phenyl]-2-[4-(2-formamidoethoxy)-3-methoxyphenyl]acetamide
CID 142193396
[4-[3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]phenyl]cyclohexyl] acetate
CID 162747260
2-[4-(2-aminoethoxy)-3-methoxyphenyl]-N-(3-cycloheptylphenyl)acetamide
CID 22019572
N-[3-(4-tert-butylcyclohexyl)phenyl]-2-[4-(2-formamidoethoxy)-3-methoxyphenyl]acetamide
CID 22019592
2-(5-fluoro-2-methoxyphenyl)-N-(3-piperidin-4-ylphenyl)acetamide
CID 172895402
2-(3,4-dimethoxyphenyl)-N-[3-(ethylaminomethyl)phenyl]acetamide;hydrochloride
CID 119438239
2-(3-cyclopropylphenyl)-N-(4-methoxyphenyl)acetamide
CID 166236800
N-[3-(2-cyclohexylethyl)phenyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 22019671
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
2-(5-fluoro-2-methoxyphenyl)-N-(3-piperidin-4-ylphenyl)acetamide;2,2,2-trifluoroacetic acid
CID 172895401
2-(4-hydroxy-3-methoxyphenyl)-N-(4-pentylcyclohexyl)acetamide
CID 12004061
(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-(4-butylcyclohexyl)anilino]-2-oxoethyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[2-[3-(4-butylcyclohexyl)anilino]-2-oxoethyl]-2-methoxyphenyl] acetate (CID 142193429) is [4-[2-[3-(4-butylcyclohexyl)anilino]-2-oxoethyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[2-[3-(4-butylcyclohexyl)anilino]-2-oxoethyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[2-[3-(4-butylcyclohexyl)anilino]-2-oxoethyl]-2-methoxyphenyl] acetate is CCCCC1CCC(c2cccc(NC(=O)Cc3ccc(OC(C)=O)c(OC)c3)c2)CC1.
What is the InChIKey of [4-[2-[3-(4-butylcyclohexyl)anilino]-2-oxoethyl]-2-methoxyphenyl] acetate?
The InChIKey is HGLCGFUFDZJZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4/c1-4-5-7-20-10-13-22(14-11-20)23-8-6-9-24(18-23)28-27(30)17-21-12-15-25(32-19(2)29)26(16-21)31-3/h6,8-9,12,15-16,18,20,22H,4-5,7,10-11,13-14,17H2,1-3H3,(H,28,30).
What are the key properties of [4-[2-[3-(4-butylcyclohexyl)anilino]-2-oxoethyl]-2-methoxyphenyl] acetate?
[4-[2-[3-(4-butylcyclohexyl)anilino]-2-oxoethyl]-2-methoxyphenyl] acetate has a molecular weight of 437.58 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-(4-butylcyclohexyl)anilino]-2-oxoethyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 142193429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).