ethyl 3-(azepan-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate

C16H30N2O2 — CID 63907858

IUPACethyl 3-(azepan-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate
SMILESCCNC(CN1CCCCCC1)(C(=O)OCC)C1CC1
InChIInChI=1S/C16H30N2O2/c1-3-17-16(14-9-10-14,15(19)20-4-2)13-18-11-7-5-6-8-12-18/h14,17H,3-13H2,1-2H3
InChIKeyASQXXSZLZPUEPK-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.18
Rot. Bonds7

About ethyl 3-(azepan-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate

ethyl 3-(azepan-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate (PubChem CID 63907858) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is ethyl 3-(azepan-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(azepan-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate
PubChem CID63907858
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Nameethyl 3-(azepan-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate
SMILESCCNC(CN1CCCCCC1)(C(=O)OCC)C1CC1
InChIInChI=1S/C16H30N2O2/c1-3-17-16(14-9-10-14,15(19)20-4-2)13-18-11-7-5-6-8-12-18/h14,17H,3-13H2,1-2H3
InChIKeyASQXXSZLZPUEPK-UHFFFAOYSA-N
XLogP2.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-ethylpiperazin-1-yl)propanoate
CID 63905558
ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpiperazin-1-yl)propanoate
CID 63907855
ethyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate
CID 63907466
ethyl 2-cyclopropyl-3-(2,3-dimethylpiperidin-1-yl)-2-(ethylamino)propanoate
CID 63926194
ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(ethylamino)propanoate
CID 63920437
ethyl 2-cyclopropyl-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(ethylamino)propanoate
CID 63921481
ethyl 2-cyclopropyl-3-(2-methylpiperidin-1-yl)-2-(propylamino)propanoate
CID 63907026
ethyl 2-cyclopropyl-2-(ethylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 63921714
ethyl 2-cyclopropyl-3-[3-(methoxymethyl)piperidin-1-yl]-2-(methylamino)propanoate
CID 106588689
methyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate
CID 63907282
2-cyclopropyl-2-(ethylamino)-3-(4-methylazepan-1-yl)propanoic acid
CID 63927458
ethyl 2-cyclopropyl-2-(methylamino)-3-(3-methylpyrrolidin-1-yl)propanoate
CID 63910733

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(azepan-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate?
The IUPAC name of ethyl 3-(azepan-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate (CID 63907858) is ethyl 3-(azepan-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate.
What is the SMILES notation for ethyl 3-(azepan-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate?
The canonical SMILES for ethyl 3-(azepan-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate is CCNC(CN1CCCCCC1)(C(=O)OCC)C1CC1.
What is the InChIKey of ethyl 3-(azepan-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate?
The InChIKey is ASQXXSZLZPUEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-3-17-16(14-9-10-14,15(19)20-4-2)13-18-11-7-5-6-8-12-18/h14,17H,3-13H2,1-2H3.
What are the key properties of ethyl 3-(azepan-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate?
ethyl 3-(azepan-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate has a molecular weight of 282.43 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(azepan-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate is sourced from PubChem (CID 63907858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).