methyl 3-(azocan-1-yl)-1-(ethylamino)cyclohexane-1-carboxylate

C17H32N2O2 — CID 79628664

IUPACmethyl 3-(azocan-1-yl)-1-(ethylamino)cyclohexane-1-carboxylate
SMILESCCNC1(C(=O)OC)CCCC(N2CCCCCCC2)C1
InChIInChI=1S/C17H32N2O2/c1-3-18-17(16(20)21-2)11-9-10-15(14-17)19-12-7-5-4-6-8-13-19/h15,18H,3-14H2,1-2H3
InChIKeyPGSUBJBHZAUVTK-UHFFFAOYSA-N
MW296.45 g/mol
LogP2.72
Rot. Bonds4

About methyl 3-(azocan-1-yl)-1-(ethylamino)cyclohexane-1-carboxylate

methyl 3-(azocan-1-yl)-1-(ethylamino)cyclohexane-1-carboxylate (PubChem CID 79628664) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is methyl 3-(azocan-1-yl)-1-(ethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(azocan-1-yl)-1-(ethylamino)cyclohexane-1-carboxylate
PubChem CID79628664
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Namemethyl 3-(azocan-1-yl)-1-(ethylamino)cyclohexane-1-carboxylate
SMILESCCNC1(C(=O)OC)CCCC(N2CCCCCCC2)C1
InChIInChI=1S/C17H32N2O2/c1-3-18-17(16(20)21-2)11-9-10-15(14-17)19-12-7-5-4-6-8-13-19/h15,18H,3-14H2,1-2H3
InChIKeyPGSUBJBHZAUVTK-UHFFFAOYSA-N
XLogP2.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(ethylamino)-3-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate
CID 79641407
methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(ethylamino)cyclohexane-1-carboxylate
CID 115561475
methyl 1-(ethylamino)-3-(2-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate
CID 79636339
methyl 1-(ethylamino)-3-(2-propan-2-ylpyrrolidin-1-yl)cyclohexane-1-carboxylate
CID 79633977
methyl 1-(ethylamino)-3-(4-propan-2-ylpiperidin-1-yl)cyclopentane-1-carboxylate
CID 103502038
ethyl 3-piperidin-1-yl-1-(propylamino)cyclohexane-1-carboxylate
CID 79628675
3-(4-cyclopropylpiperazin-1-yl)-1-(ethylamino)cyclohexane-1-carboxamide
CID 79628200
methyl 1-(ethylamino)cyclododecane-1-carboxylate
CID 60788037
1-(ethylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid
CID 79637046
methyl 3-(dimethylamino)-1-(ethylamino)cyclohexane-1-carboxylate
CID 79636589
methyl 1-(ethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64757218
3-(azocan-1-yl)-1-(propylamino)cyclohexane-1-carboxamide
CID 79628661

Frequently Asked Questions

What is the IUPAC name of methyl 3-(azocan-1-yl)-1-(ethylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-(azocan-1-yl)-1-(ethylamino)cyclohexane-1-carboxylate (CID 79628664) is methyl 3-(azocan-1-yl)-1-(ethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-(azocan-1-yl)-1-(ethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-(azocan-1-yl)-1-(ethylamino)cyclohexane-1-carboxylate is CCNC1(C(=O)OC)CCCC(N2CCCCCCC2)C1.
What is the InChIKey of methyl 3-(azocan-1-yl)-1-(ethylamino)cyclohexane-1-carboxylate?
The InChIKey is PGSUBJBHZAUVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-3-18-17(16(20)21-2)11-9-10-15(14-17)19-12-7-5-4-6-8-13-19/h15,18H,3-14H2,1-2H3.
What are the key properties of methyl 3-(azocan-1-yl)-1-(ethylamino)cyclohexane-1-carboxylate?
methyl 3-(azocan-1-yl)-1-(ethylamino)cyclohexane-1-carboxylate has a molecular weight of 296.45 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(azocan-1-yl)-1-(ethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 79628664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).