methyl 2-cyclohex-3-en-1-yl-2-(2-methylanilino)acetate

C16H21NO2 — CID 54889816

IUPACmethyl 2-cyclohex-3-en-1-yl-2-(2-methylanilino)acetate
SMILESCOC(=O)C(Nc1ccccc1C)C1CC=CCC1
InChIInChI=1S/C16H21NO2/c1-12-8-6-7-11-14(12)17-15(16(18)19-2)13-9-4-3-5-10-13/h3-4,6-8,11,13,15,17H,5,9-10H2,1-2H3
InChIKeyIIUVIIPBQOQGLC-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.30
Rot. Bonds4

About methyl 2-cyclohex-3-en-1-yl-2-(2-methylanilino)acetate

methyl 2-cyclohex-3-en-1-yl-2-(2-methylanilino)acetate (PubChem CID 54889816) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl 2-cyclohex-3-en-1-yl-2-(2-methylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-cyclohex-3-en-1-yl-2-(2-methylanilino)acetate
PubChem CID54889816
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namemethyl 2-cyclohex-3-en-1-yl-2-(2-methylanilino)acetate
SMILESCOC(=O)C(Nc1ccccc1C)C1CC=CCC1
InChIInChI=1S/C16H21NO2/c1-12-8-6-7-11-14(12)17-15(16(18)19-2)13-9-4-3-5-10-13/h3-4,6-8,11,13,15,17H,5,9-10H2,1-2H3
InChIKeyIIUVIIPBQOQGLC-UHFFFAOYSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.30
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

2-cyclohexyl-2-(2-methylanilino)acetamide
CID 54892248
ethyl 2-cyclohex-3-en-1-yl-2-(4-fluoroanilino)acetate
CID 60992356
2-cyclohex-3-en-1-yl-2-(4-methylanilino)acetamide
CID 54889426
methyl 3-methyl-2-(2-methylanilino)but-3-enoate
CID 114784500
methyl 2-(2-bromoanilino)-2-(oxolan-3-yl)acetate
CID 54890349
2-(2-methylanilino)-2-(oxolan-2-yl)acetamide
CID 82836748
methyl 2-(2-chloro-5-methylanilino)-2-cyclopropylacetate
CID 107636551
3-(2-methylanilino)butan-2-one
CID 14026537
methyl 2-anilino-2-(oxan-4-yl)acetate
CID 62386905
methyl 3,5-dimethyl-2-(2-methylanilino)hexanoate
CID 114200917
methyl 2-(2-methylanilino)-2-(3-methylthiophen-2-yl)acetate
CID 61347156
methyl 2-(2-methylanilino)-2-(3-methylphenyl)acetate
CID 60992633

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclohex-3-en-1-yl-2-(2-methylanilino)acetate?
The IUPAC name of methyl 2-cyclohex-3-en-1-yl-2-(2-methylanilino)acetate (CID 54889816) is methyl 2-cyclohex-3-en-1-yl-2-(2-methylanilino)acetate.
What is the SMILES notation for methyl 2-cyclohex-3-en-1-yl-2-(2-methylanilino)acetate?
The canonical SMILES for methyl 2-cyclohex-3-en-1-yl-2-(2-methylanilino)acetate is COC(=O)C(Nc1ccccc1C)C1CC=CCC1.
What is the InChIKey of methyl 2-cyclohex-3-en-1-yl-2-(2-methylanilino)acetate?
The InChIKey is IIUVIIPBQOQGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12-8-6-7-11-14(12)17-15(16(18)19-2)13-9-4-3-5-10-13/h3-4,6-8,11,13,15,17H,5,9-10H2,1-2H3.
What are the key properties of methyl 2-cyclohex-3-en-1-yl-2-(2-methylanilino)acetate?
methyl 2-cyclohex-3-en-1-yl-2-(2-methylanilino)acetate has a molecular weight of 259.35 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclohex-3-en-1-yl-2-(2-methylanilino)acetate is sourced from PubChem (CID 54889816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).