ethyl 3-[(1,4-dimethylpiperidin-4-yl)methylamino]cyclohexane-1-carboxylate

C17H32N2O2 — CID 104879773

IUPACethyl 3-[(1,4-dimethylpiperidin-4-yl)methylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(NCC2(C)CCN(C)CC2)C1
InChIInChI=1S/C17H32N2O2/c1-4-21-16(20)14-6-5-7-15(12-14)18-13-17(2)8-10-19(3)11-9-17/h14-15,18H,4-13H2,1-3H3
InChIKeyVNOYESOCDPBBPH-UHFFFAOYSA-N
MW296.45 g/mol
LogP2.43
Rot. Bonds5

About ethyl 3-[(1,4-dimethylpiperidin-4-yl)methylamino]cyclohexane-1-carboxylate

ethyl 3-[(1,4-dimethylpiperidin-4-yl)methylamino]cyclohexane-1-carboxylate (PubChem CID 104879773) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is ethyl 3-[(1,4-dimethylpiperidin-4-yl)methylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(1,4-dimethylpiperidin-4-yl)methylamino]cyclohexane-1-carboxylate
PubChem CID104879773
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Nameethyl 3-[(1,4-dimethylpiperidin-4-yl)methylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(NCC2(C)CCN(C)CC2)C1
InChIInChI=1S/C17H32N2O2/c1-4-21-16(20)14-6-5-7-15(12-14)18-13-17(2)8-10-19(3)11-9-17/h14-15,18H,4-13H2,1-3H3
InChIKeyVNOYESOCDPBBPH-UHFFFAOYSA-N
XLogP2.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1,4-dimethylpiperidin-4-yl)methylamino]cyclohexane-1-carboxylic acid
CID 107163347
ethyl 3-(2-thiomorpholin-4-ylethylamino)cyclohexane-1-carboxylate
CID 104879700
1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859
ethyl 4-[(cyclopentylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498940
3-[(1,4-dimethylpiperidin-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 107164990
ethyl 2-[(1,4-dimethylpiperidin-4-yl)methylamino]pentanoate
CID 107163692
ethyl 3-[2-(2-amino-2-oxoethoxy)ethylamino]cyclohexane-1-carboxylate
CID 106235025
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957
ethyl (3R)-1-methylpiperidine-3-carboxylate
CID 736036
ethyl 3-(2-prop-2-ynylsulfanylethylamino)cyclohexane-1-carboxylate
CID 104879739
ethyl 3-[2-[cyclopropyl(methyl)amino]propylamino]cyclohexane-1-carboxylate
CID 104879694
ethyl 3-(2-prop-2-enylsulfanylethylamino)cyclohexane-1-carboxylate
CID 104879733

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1,4-dimethylpiperidin-4-yl)methylamino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-[(1,4-dimethylpiperidin-4-yl)methylamino]cyclohexane-1-carboxylate (CID 104879773) is ethyl 3-[(1,4-dimethylpiperidin-4-yl)methylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-[(1,4-dimethylpiperidin-4-yl)methylamino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-[(1,4-dimethylpiperidin-4-yl)methylamino]cyclohexane-1-carboxylate is CCOC(=O)C1CCCC(NCC2(C)CCN(C)CC2)C1.
What is the InChIKey of ethyl 3-[(1,4-dimethylpiperidin-4-yl)methylamino]cyclohexane-1-carboxylate?
The InChIKey is VNOYESOCDPBBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-4-21-16(20)14-6-5-7-15(12-14)18-13-17(2)8-10-19(3)11-9-17/h14-15,18H,4-13H2,1-3H3.
What are the key properties of ethyl 3-[(1,4-dimethylpiperidin-4-yl)methylamino]cyclohexane-1-carboxylate?
ethyl 3-[(1,4-dimethylpiperidin-4-yl)methylamino]cyclohexane-1-carboxylate has a molecular weight of 296.45 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1,4-dimethylpiperidin-4-yl)methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 104879773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).