ethyl 3-(3,3-dimethylbutoxy)-1-(ethylamino)cyclohexane-1-carboxylate

C17H33NO3 — CID 79635563

IUPACethyl 3-(3,3-dimethylbutoxy)-1-(ethylamino)cyclohexane-1-carboxylate
SMILESCCNC1(C(=O)OCC)CCCC(OCCC(C)(C)C)C1
InChIInChI=1S/C17H33NO3/c1-6-18-17(15(19)20-7-2)10-8-9-14(13-17)21-12-11-16(3,4)5/h14,18H,6-13H2,1-5H3
InChIKeyKFTRVQLNZGMYAE-UHFFFAOYSA-N
MW299.45 g/mol
LogP3.29
Rot. Bonds7

About ethyl 3-(3,3-dimethylbutoxy)-1-(ethylamino)cyclohexane-1-carboxylate

ethyl 3-(3,3-dimethylbutoxy)-1-(ethylamino)cyclohexane-1-carboxylate (PubChem CID 79635563) has the molecular formula C17H33NO3 and a molecular weight of 299.45 g/mol. Its IUPAC name is ethyl 3-(3,3-dimethylbutoxy)-1-(ethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,3-dimethylbutoxy)-1-(ethylamino)cyclohexane-1-carboxylate
PubChem CID79635563
Molecular FormulaC17H33NO3
Molecular Weight299.45 g/mol
Exact Mass299.25
IUPAC Nameethyl 3-(3,3-dimethylbutoxy)-1-(ethylamino)cyclohexane-1-carboxylate
SMILESCCNC1(C(=O)OCC)CCCC(OCCC(C)(C)C)C1
InChIInChI=1S/C17H33NO3/c1-6-18-17(15(19)20-7-2)10-8-9-14(13-17)21-12-11-16(3,4)5/h14,18H,6-13H2,1-5H3
InChIKeyKFTRVQLNZGMYAE-UHFFFAOYSA-N
XLogP3.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3,3-dimethylbutoxy)-1-(propylamino)cyclopentane-1-carboxylate
CID 79644709
ethyl 1-(ethylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
CID 79637628
ethyl 1-(ethylamino)-3-(3,3,3-trifluoropropoxy)cyclopentane-1-carboxylate
CID 82958552
3-(3,3-dimethylbutoxy)-1-(ethylamino)cyclopentane-1-carboxamide
CID 79653496
3-(3,3-dimethylbutoxy)-1-(propylamino)cyclohexane-1-carboxamide
CID 79637723
ethyl 1-(ethylamino)-3-hexoxycyclopentane-1-carboxylate
CID 79648423
ethyl 3-(2-cyclopropylethoxy)-1-(propylamino)cyclohexane-1-carboxylate
CID 106204218
ethyl 1-(ethylamino)-3-(oxolan-2-ylmethoxy)cyclohexane-1-carboxylate
CID 79634770
ethyl 3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79638229
ethyl 1-(ethylamino)-3-[methyl(2-methylbutan-2-yl)amino]cyclohexane-1-carboxylate
CID 79633705
ethyl 1-(ethylamino)-3-methylsulfanylcyclohexane-1-carboxylate
CID 79634825
1-(ethylamino)-3-(2-propoxyethoxy)cyclohexane-1-carboxamide
CID 79637126

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,3-dimethylbutoxy)-1-(ethylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-(3,3-dimethylbutoxy)-1-(ethylamino)cyclohexane-1-carboxylate (CID 79635563) is ethyl 3-(3,3-dimethylbutoxy)-1-(ethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-(3,3-dimethylbutoxy)-1-(ethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-(3,3-dimethylbutoxy)-1-(ethylamino)cyclohexane-1-carboxylate is CCNC1(C(=O)OCC)CCCC(OCCC(C)(C)C)C1.
What is the InChIKey of ethyl 3-(3,3-dimethylbutoxy)-1-(ethylamino)cyclohexane-1-carboxylate?
The InChIKey is KFTRVQLNZGMYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c1-6-18-17(15(19)20-7-2)10-8-9-14(13-17)21-12-11-16(3,4)5/h14,18H,6-13H2,1-5H3.
What are the key properties of ethyl 3-(3,3-dimethylbutoxy)-1-(ethylamino)cyclohexane-1-carboxylate?
ethyl 3-(3,3-dimethylbutoxy)-1-(ethylamino)cyclohexane-1-carboxylate has a molecular weight of 299.45 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,3-dimethylbutoxy)-1-(ethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 79635563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).