ethyl 2-[4-[(2-propan-2-ylanilino)methyl]cyclohexyl]acetate

C20H31NO2 — CID 167456727

IUPACethyl 2-[4-[(2-propan-2-ylanilino)methyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(CNc2ccccc2C(C)C)CC1
InChIInChI=1S/C20H31NO2/c1-4-23-20(22)13-16-9-11-17(12-10-16)14-21-19-8-6-5-7-18(19)15(2)3/h5-8,15-17,21H,4,9-14H2,1-3H3
InChIKeyMJECDHBFBLDFKM-UHFFFAOYSA-N
MW317.47 g/mol
LogP4.98
Rot. Bonds7

About ethyl 2-[4-[(2-propan-2-ylanilino)methyl]cyclohexyl]acetate

ethyl 2-[4-[(2-propan-2-ylanilino)methyl]cyclohexyl]acetate (PubChem CID 167456727) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is ethyl 2-[4-[(2-propan-2-ylanilino)methyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2-propan-2-ylanilino)methyl]cyclohexyl]acetate
PubChem CID167456727
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Nameethyl 2-[4-[(2-propan-2-ylanilino)methyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(CNc2ccccc2C(C)C)CC1
InChIInChI=1S/C20H31NO2/c1-4-23-20(22)13-16-9-11-17(12-10-16)14-21-19-8-6-5-7-18(19)15(2)3/h5-8,15-17,21H,4,9-14H2,1-3H3
InChIKeyMJECDHBFBLDFKM-UHFFFAOYSA-N
XLogP4.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-phenylcyclohexyl)acetate;ethyl 2-(4-phenylcyclohexyl)propanoate
CID 160827399
ethyl 2-(2,3-dihydro-1H-inden-2-yl)acetate
CID 10104359
ethyl 2-[[2-(2-propan-2-ylanilino)acetyl]amino]benzoate
CID 42069343
methyl 3-(2-propan-2-ylanilino)propanoate
CID 43365367
ethyl 2-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]acetate
CID 110891469
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-propan-2-ylaniline
CID 103275978
ethyl 2-[4-(aminomethyl)cyclohexyl]acetate
CID 70333182
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-cyclohexylacetate
CID 42968314
1-(cyclopropylmethyl)-N-(2-propan-2-ylphenyl)piperidine-4-carboxamide
CID 171097073
methoxyethane;N-(2-propan-2-ylphenyl)acetamide
CID 161222349
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexylacetate
CID 46621239
ethyl 2-(4-bromocyclohexyl)acetate
CID 54545940

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2-propan-2-ylanilino)methyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[(2-propan-2-ylanilino)methyl]cyclohexyl]acetate (CID 167456727) is ethyl 2-[4-[(2-propan-2-ylanilino)methyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2-propan-2-ylanilino)methyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[(2-propan-2-ylanilino)methyl]cyclohexyl]acetate is CCOC(=O)CC1CCC(CNc2ccccc2C(C)C)CC1.
What is the InChIKey of ethyl 2-[4-[(2-propan-2-ylanilino)methyl]cyclohexyl]acetate?
The InChIKey is MJECDHBFBLDFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-4-23-20(22)13-16-9-11-17(12-10-16)14-21-19-8-6-5-7-18(19)15(2)3/h5-8,15-17,21H,4,9-14H2,1-3H3.
What are the key properties of ethyl 2-[4-[(2-propan-2-ylanilino)methyl]cyclohexyl]acetate?
ethyl 2-[4-[(2-propan-2-ylanilino)methyl]cyclohexyl]acetate has a molecular weight of 317.47 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2-propan-2-ylanilino)methyl]cyclohexyl]acetate is sourced from PubChem (CID 167456727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).