ethyl 3-(2-ethylazepan-1-yl)-2-methyl-2-(propylamino)propanoate

C17H34N2O2 — CID 104691578

IUPACethyl 3-(2-ethylazepan-1-yl)-2-methyl-2-(propylamino)propanoate
SMILESCCCNC(C)(CN1CCCCCC1CC)C(=O)OCC
InChIInChI=1S/C17H34N2O2/c1-5-12-18-17(4,16(20)21-7-3)14-19-13-10-8-9-11-15(19)6-2/h15,18H,5-14H2,1-4H3
InChIKeyJQXMRYRYKMVHFC-UHFFFAOYSA-N
MW298.47 g/mol
LogP2.96
Rot. Bonds8

About ethyl 3-(2-ethylazepan-1-yl)-2-methyl-2-(propylamino)propanoate

ethyl 3-(2-ethylazepan-1-yl)-2-methyl-2-(propylamino)propanoate (PubChem CID 104691578) has the molecular formula C17H34N2O2 and a molecular weight of 298.47 g/mol. Its IUPAC name is ethyl 3-(2-ethylazepan-1-yl)-2-methyl-2-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-ethylazepan-1-yl)-2-methyl-2-(propylamino)propanoate
PubChem CID104691578
Molecular FormulaC17H34N2O2
Molecular Weight298.47 g/mol
Exact Mass298.26
IUPAC Nameethyl 3-(2-ethylazepan-1-yl)-2-methyl-2-(propylamino)propanoate
SMILESCCCNC(C)(CN1CCCCCC1CC)C(=O)OCC
InChIInChI=1S/C17H34N2O2/c1-5-12-18-17(4,16(20)21-7-3)14-19-13-10-8-9-11-15(19)6-2/h15,18H,5-14H2,1-4H3
InChIKeyJQXMRYRYKMVHFC-UHFFFAOYSA-N
XLogP2.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoate
CID 102886211
ethyl 4-(2,3-dimethylpiperidin-1-yl)-2-methyl-2-(propylamino)butanoate
CID 62122726
3-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)propanoic acid
CID 104691653
3-(2-ethylpyrrolidin-1-yl)-2-methyl-2-(propylamino)propan-1-ol
CID 64790955
ethyl 2-[(2S)-2-ethylpiperidin-1-yl]acetate
CID 51697484
1-(2-ethylazepan-1-yl)-2-methylpentan-2-amine
CID 104690407
4-(2-ethylazepan-1-yl)-2-methyl-2-(propylamino)pentanamide
CID 104691662
ethyl 2-cyclopropyl-3-(2-methylpiperidin-1-yl)-2-(propylamino)propanoate
CID 63907026
ethyl 3-(3-methoxy-4-methylpiperidin-1-yl)-2-methyl-2-(propylamino)propanoate
CID 102966305
2-cyclopropyl-3-(2-ethylpiperidin-1-yl)-2-(propylamino)propan-1-ol
CID 64795703
ethyl 2-methyl-2-(propylamino)pentanoate
CID 60796647
methyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methyl-2-(propylamino)propanoate
CID 83222141

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethylazepan-1-yl)-2-methyl-2-(propylamino)propanoate?
The IUPAC name of ethyl 3-(2-ethylazepan-1-yl)-2-methyl-2-(propylamino)propanoate (CID 104691578) is ethyl 3-(2-ethylazepan-1-yl)-2-methyl-2-(propylamino)propanoate.
What is the SMILES notation for ethyl 3-(2-ethylazepan-1-yl)-2-methyl-2-(propylamino)propanoate?
The canonical SMILES for ethyl 3-(2-ethylazepan-1-yl)-2-methyl-2-(propylamino)propanoate is CCCNC(C)(CN1CCCCCC1CC)C(=O)OCC.
What is the InChIKey of ethyl 3-(2-ethylazepan-1-yl)-2-methyl-2-(propylamino)propanoate?
The InChIKey is JQXMRYRYKMVHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O2/c1-5-12-18-17(4,16(20)21-7-3)14-19-13-10-8-9-11-15(19)6-2/h15,18H,5-14H2,1-4H3.
What are the key properties of ethyl 3-(2-ethylazepan-1-yl)-2-methyl-2-(propylamino)propanoate?
ethyl 3-(2-ethylazepan-1-yl)-2-methyl-2-(propylamino)propanoate has a molecular weight of 298.47 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethylazepan-1-yl)-2-methyl-2-(propylamino)propanoate is sourced from PubChem (CID 104691578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).