ethyl 4-(3,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate

C17H33NO3 — CID 64745772

IUPACethyl 4-(3,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(CCOC1CCC(C)C(C)C1)NC(C)C
InChIInChI=1S/C17H33NO3/c1-6-20-17(19)16(18-12(2)3)9-10-21-15-8-7-13(4)14(5)11-15/h12-16,18H,6-11H2,1-5H3
InChIKeyILZLSWSQXULZMB-UHFFFAOYSA-N
MW299.45 g/mol
LogP3.15
Rot. Bonds8

About ethyl 4-(3,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate

ethyl 4-(3,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate (PubChem CID 64745772) has the molecular formula C17H33NO3 and a molecular weight of 299.45 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate
PubChem CID64745772
Molecular FormulaC17H33NO3
Molecular Weight299.45 g/mol
Exact Mass299.25
IUPAC Nameethyl 4-(3,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(CCOC1CCC(C)C(C)C1)NC(C)C
InChIInChI=1S/C17H33NO3/c1-6-20-17(19)16(18-12(2)3)9-10-21-15-8-7-13(4)14(5)11-15/h12-16,18H,6-11H2,1-5H3
InChIKeyILZLSWSQXULZMB-UHFFFAOYSA-N
XLogP3.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3,4-dimethylcyclohexyl)oxy-2-(ethylamino)propanoate
CID 64745584
methyl 4-cycloheptyloxy-2-(propan-2-ylamino)butanoate
CID 55143758
ethyl 4-butoxy-2-(propan-2-ylamino)butanoate
CID 55143775
ethyl 4-cyclohexyloxy-2-(methylamino)butanoate
CID 55142810
4-(3-methylcyclohexyl)oxy-2-(propan-2-ylamino)butanoic acid
CID 55143185
4-(3,4-dimethylcyclohexyl)oxybutan-2-ol
CID 64746178
ethyl 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanoate
CID 64729857
methyl 4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate
CID 114342050
4-cyclopentyloxy-2-(propan-2-ylamino)butanoic acid
CID 63039120
ethyl 2-(cyclopropylamino)-4-(oxan-4-yloxy)butanoate
CID 55144526
ethyl 4-(oxan-2-ylmethoxy)-2-(propan-2-ylamino)butanoate
CID 63040240
4-(4-methylcyclohexyl)oxy-2-(propan-2-ylamino)butan-1-ol
CID 64804659

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate?
The IUPAC name of ethyl 4-(3,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate (CID 64745772) is ethyl 4-(3,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for ethyl 4-(3,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate?
The canonical SMILES for ethyl 4-(3,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate is CCOC(=O)C(CCOC1CCC(C)C(C)C1)NC(C)C.
What is the InChIKey of ethyl 4-(3,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate?
The InChIKey is ILZLSWSQXULZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c1-6-20-17(19)16(18-12(2)3)9-10-21-15-8-7-13(4)14(5)11-15/h12-16,18H,6-11H2,1-5H3.
What are the key properties of ethyl 4-(3,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate?
ethyl 4-(3,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate has a molecular weight of 299.45 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 64745772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).