methyl 2-anilino-2-(3,5-dimethylcyclohex-3-en-1-yl)acetate

C17H23NO2 — CID 103277276

IUPACmethyl 2-anilino-2-(3,5-dimethylcyclohex-3-en-1-yl)acetate
SMILESCOC(=O)C(Nc1ccccc1)C1CC(C)=CC(C)C1
InChIInChI=1S/C17H23NO2/c1-12-9-13(2)11-14(10-12)16(17(19)20-3)18-15-7-5-4-6-8-15/h4-9,12,14,16,18H,10-11H2,1-3H3
InChIKeyRTRXIWVXZNDXSZ-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.63
Rot. Bonds4

About methyl 2-anilino-2-(3,5-dimethylcyclohex-3-en-1-yl)acetate

methyl 2-anilino-2-(3,5-dimethylcyclohex-3-en-1-yl)acetate (PubChem CID 103277276) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is methyl 2-anilino-2-(3,5-dimethylcyclohex-3-en-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-anilino-2-(3,5-dimethylcyclohex-3-en-1-yl)acetate
PubChem CID103277276
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Namemethyl 2-anilino-2-(3,5-dimethylcyclohex-3-en-1-yl)acetate
SMILESCOC(=O)C(Nc1ccccc1)C1CC(C)=CC(C)C1
InChIInChI=1S/C17H23NO2/c1-12-9-13(2)11-14(10-12)16(17(19)20-3)18-15-7-5-4-6-8-15/h4-9,12,14,16,18H,10-11H2,1-3H3
InChIKeyRTRXIWVXZNDXSZ-UHFFFAOYSA-N
XLogP3.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(thiophen-2-ylmethylamino)acetate
CID 103277317
methyl 2-anilino-2-(oxan-4-yl)acetate
CID 62386905
2-[2-(diethylamino)ethylamino]-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid
CID 103277291
methyl 2-anilinopropanoate
CID 3417283
methyl 2-cyclopropyl-2-[3-(1,1-difluoroethyl)anilino]acetate
CID 167814164
methyl (2S)-2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylbutanoate
CID 103276353
2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid
CID 103277729
methyl 2-(benzylamino)-2-cyclopropylacetate
CID 61310357
2-(2-bromoanilino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetonitrile
CID 103277194
methyl (2R)-2-anilinobutanoate
CID 51891380
2-anilino-2-cyclohexylacetamide
CID 54889288
methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylpentanoate
CID 103276300

Frequently Asked Questions

What is the IUPAC name of methyl 2-anilino-2-(3,5-dimethylcyclohex-3-en-1-yl)acetate?
The IUPAC name of methyl 2-anilino-2-(3,5-dimethylcyclohex-3-en-1-yl)acetate (CID 103277276) is methyl 2-anilino-2-(3,5-dimethylcyclohex-3-en-1-yl)acetate.
What is the SMILES notation for methyl 2-anilino-2-(3,5-dimethylcyclohex-3-en-1-yl)acetate?
The canonical SMILES for methyl 2-anilino-2-(3,5-dimethylcyclohex-3-en-1-yl)acetate is COC(=O)C(Nc1ccccc1)C1CC(C)=CC(C)C1.
What is the InChIKey of methyl 2-anilino-2-(3,5-dimethylcyclohex-3-en-1-yl)acetate?
The InChIKey is RTRXIWVXZNDXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12-9-13(2)11-14(10-12)16(17(19)20-3)18-15-7-5-4-6-8-15/h4-9,12,14,16,18H,10-11H2,1-3H3.
What are the key properties of methyl 2-anilino-2-(3,5-dimethylcyclohex-3-en-1-yl)acetate?
methyl 2-anilino-2-(3,5-dimethylcyclohex-3-en-1-yl)acetate has a molecular weight of 273.38 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-anilino-2-(3,5-dimethylcyclohex-3-en-1-yl)acetate is sourced from PubChem (CID 103277276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).