[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-cyclohexylbutanoate

C20H30N2O3 — CID 7149751

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-cyclohexylbutanoate
SMILESCN(C)c1ccc(NC(=O)COC(=O)CCCC2CCCCC2)cc1
InChIInChI=1S/C20H30N2O3/c1-22(2)18-13-11-17(12-14-18)21-19(23)15-25-20(24)10-6-9-16-7-4-3-5-8-16/h11-14,16H,3-10,15H2,1-2H3,(H,21,23)
InChIKeyAUQLIKILVBLNPS-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.98
Rot. Bonds8

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-cyclohexylbutanoate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-cyclohexylbutanoate (PubChem CID 7149751) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-cyclohexylbutanoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-cyclohexylbutanoate
PubChem CID7149751
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-cyclohexylbutanoate
SMILESCN(C)c1ccc(NC(=O)COC(=O)CCCC2CCCCC2)cc1
InChIInChI=1S/C20H30N2O3/c1-22(2)18-13-11-17(12-14-18)21-19(23)15-25-20(24)10-6-9-16-7-4-3-5-8-16/h11-14,16H,3-10,15H2,1-2H3,(H,21,23)
InChIKeyAUQLIKILVBLNPS-UHFFFAOYSA-N
XLogP3.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-cyclohexylbutanoate
CID 7554889
[2-(4-carbamoylanilino)-2-oxoethyl] 4-cyclohexylbutanoate
CID 7554876
[2-[4-(dimethylamino)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 3621562
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-cyclohexylbutanoate
CID 7554863
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7762043
2-cyclopentyl-N-[4-(dimethylamino)phenyl]acetamide
CID 47097970
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7830031
[2-(2-iodoanilino)-2-oxoethyl] 4-cyclohexylbutanoate
CID 18293041
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2435257
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 4-cyclohexylbutanoate
CID 24567250
4-(4-cyclohexylbutanoylamino)benzoic acid
CID 10803376
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751597

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-cyclohexylbutanoate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-cyclohexylbutanoate (CID 7149751) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-cyclohexylbutanoate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-cyclohexylbutanoate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-cyclohexylbutanoate is CN(C)c1ccc(NC(=O)COC(=O)CCCC2CCCCC2)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-cyclohexylbutanoate?
The InChIKey is AUQLIKILVBLNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-22(2)18-13-11-17(12-14-18)21-19(23)15-25-20(24)10-6-9-16-7-4-3-5-8-16/h11-14,16H,3-10,15H2,1-2H3,(H,21,23).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-cyclohexylbutanoate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-cyclohexylbutanoate has a molecular weight of 346.47 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-cyclohexylbutanoate is sourced from PubChem (CID 7149751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).