methyl 3-anilino-3-cyclohexyl-2,2-dimethylpropanoate

C18H27NO2 — CID 100984796

IUPACmethyl 3-anilino-3-cyclohexyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(Nc1ccccc1)C1CCCCC1
InChIInChI=1S/C18H27NO2/c1-18(2,17(20)21-3)16(14-10-6-4-7-11-14)19-15-12-8-5-9-13-15/h5,8-9,12-14,16,19H,4,6-7,10-11H2,1-3H3
InChIKeyWSCQAVZKXJNHOU-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.25
Rot. Bonds5

About methyl 3-anilino-3-cyclohexyl-2,2-dimethylpropanoate

methyl 3-anilino-3-cyclohexyl-2,2-dimethylpropanoate (PubChem CID 100984796) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is methyl 3-anilino-3-cyclohexyl-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-anilino-3-cyclohexyl-2,2-dimethylpropanoate
PubChem CID100984796
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Namemethyl 3-anilino-3-cyclohexyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(Nc1ccccc1)C1CCCCC1
InChIInChI=1S/C18H27NO2/c1-18(2,17(20)21-3)16(14-10-6-4-7-11-14)19-15-12-8-5-9-13-15/h5,8-9,12-14,16,19H,4,6-7,10-11H2,1-3H3
InChIKeyWSCQAVZKXJNHOU-UHFFFAOYSA-N
XLogP4.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-anilino-3-cyclohexyl-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-anilino-3-cyclohexyl-2,2-dimethylpropanoate (CID 100984796) is methyl 3-anilino-3-cyclohexyl-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-anilino-3-cyclohexyl-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-anilino-3-cyclohexyl-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(Nc1ccccc1)C1CCCCC1.
What is the InChIKey of methyl 3-anilino-3-cyclohexyl-2,2-dimethylpropanoate?
The InChIKey is WSCQAVZKXJNHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-18(2,17(20)21-3)16(14-10-6-4-7-11-14)19-15-12-8-5-9-13-15/h5,8-9,12-14,16,19H,4,6-7,10-11H2,1-3H3.
What are the key properties of methyl 3-anilino-3-cyclohexyl-2,2-dimethylpropanoate?
methyl 3-anilino-3-cyclohexyl-2,2-dimethylpropanoate has a molecular weight of 289.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-anilino-3-cyclohexyl-2,2-dimethylpropanoate is sourced from PubChem (CID 100984796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).