methyl 2-anilino-2-(4-tert-butylcyclohexen-1-yl)acetate

C19H27NO2 — CID 11001110

IUPACmethyl 2-anilino-2-(4-tert-butylcyclohexen-1-yl)acetate
SMILESCOC(=O)C(Nc1ccccc1)C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H27NO2/c1-19(2,3)15-12-10-14(11-13-15)17(18(21)22-4)20-16-8-6-5-7-9-16/h5-10,15,17,20H,11-13H2,1-4H3
InChIKeyKHHPGQRMHABIRU-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.41
Rot. Bonds4

About methyl 2-anilino-2-(4-tert-butylcyclohexen-1-yl)acetate

methyl 2-anilino-2-(4-tert-butylcyclohexen-1-yl)acetate (PubChem CID 11001110) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is methyl 2-anilino-2-(4-tert-butylcyclohexen-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-anilino-2-(4-tert-butylcyclohexen-1-yl)acetate
PubChem CID11001110
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Namemethyl 2-anilino-2-(4-tert-butylcyclohexen-1-yl)acetate
SMILESCOC(=O)C(Nc1ccccc1)C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H27NO2/c1-19(2,3)15-12-10-14(11-13-15)17(18(21)22-4)20-16-8-6-5-7-9-16/h5-10,15,17,20H,11-13H2,1-4H3
InChIKeyKHHPGQRMHABIRU-UHFFFAOYSA-N
XLogP4.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.41
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

(E)-1-(4-tert-butylcyclohexen-1-yl)-3-phenylprop-2-en-1-one
CID 46910418
methyl 2-anilino-2-(2,6-difluorophenyl)acetate
CID 60991084
methyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate
CID 13449435
methyl 2-anilinopropanoate
CID 3417283
methyl 2-anilino-4,4-dimethylpentanoate
CID 55156393
methyl 2-anilino-2-(3-methylphenyl)acetate
CID 54889768
methyl 2-anilino-2-(3,4-dimethylphenyl)acetate
CID 60990951
methyl 2-anilino-2-(oxan-4-yl)acetate
CID 62386905
methyl 2-anilino-2-(3-iodophenyl)acetate
CID 114283019
(E)-3-(4-tert-butylcyclohexen-1-yl)-1-phenylbut-2-en-1-one
CID 122202804
(4S)-1-but-3-en-2-yl-4-tert-butylcyclohexene
CID 102138929
methyl 2-anilino-2-(3-bromothiophen-2-yl)acetate
CID 113298141

Frequently Asked Questions

What is the IUPAC name of methyl 2-anilino-2-(4-tert-butylcyclohexen-1-yl)acetate?
The IUPAC name of methyl 2-anilino-2-(4-tert-butylcyclohexen-1-yl)acetate (CID 11001110) is methyl 2-anilino-2-(4-tert-butylcyclohexen-1-yl)acetate.
What is the SMILES notation for methyl 2-anilino-2-(4-tert-butylcyclohexen-1-yl)acetate?
The canonical SMILES for methyl 2-anilino-2-(4-tert-butylcyclohexen-1-yl)acetate is COC(=O)C(Nc1ccccc1)C1=CCC(C(C)(C)C)CC1.
What is the InChIKey of methyl 2-anilino-2-(4-tert-butylcyclohexen-1-yl)acetate?
The InChIKey is KHHPGQRMHABIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-19(2,3)15-12-10-14(11-13-15)17(18(21)22-4)20-16-8-6-5-7-9-16/h5-10,15,17,20H,11-13H2,1-4H3.
What are the key properties of methyl 2-anilino-2-(4-tert-butylcyclohexen-1-yl)acetate?
methyl 2-anilino-2-(4-tert-butylcyclohexen-1-yl)acetate has a molecular weight of 301.43 g/mol, XLogP of 4.41, 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-(4-tert-butylcyclohexen-1-yl)acetate is sourced from PubChem (CID 11001110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).