ethyl 1-(methylamino)-3-[methyl(4-methylpentan-2-yl)amino]cyclohexane-1-carboxylate

C17H34N2O2 — CID 79627851

IUPACethyl 1-(methylamino)-3-[methyl(4-methylpentan-2-yl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCCC(N(C)C(C)CC(C)C)C1
InChIInChI=1S/C17H34N2O2/c1-7-21-16(20)17(18-5)10-8-9-15(12-17)19(6)14(4)11-13(2)3/h13-15,18H,7-12H2,1-6H3
InChIKeyZOMCUSZXRDZRCP-UHFFFAOYSA-N
MW298.47 g/mol
LogP2.82
Rot. Bonds7

About ethyl 1-(methylamino)-3-[methyl(4-methylpentan-2-yl)amino]cyclohexane-1-carboxylate

ethyl 1-(methylamino)-3-[methyl(4-methylpentan-2-yl)amino]cyclohexane-1-carboxylate (PubChem CID 79627851) has the molecular formula C17H34N2O2 and a molecular weight of 298.47 g/mol. Its IUPAC name is ethyl 1-(methylamino)-3-[methyl(4-methylpentan-2-yl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(methylamino)-3-[methyl(4-methylpentan-2-yl)amino]cyclohexane-1-carboxylate
PubChem CID79627851
Molecular FormulaC17H34N2O2
Molecular Weight298.47 g/mol
Exact Mass298.26
IUPAC Nameethyl 1-(methylamino)-3-[methyl(4-methylpentan-2-yl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCCC(N(C)C(C)CC(C)C)C1
InChIInChI=1S/C17H34N2O2/c1-7-21-16(20)17(18-5)10-8-9-15(12-17)19(6)14(4)11-13(2)3/h13-15,18H,7-12H2,1-6H3
InChIKeyZOMCUSZXRDZRCP-UHFFFAOYSA-N
XLogP2.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(methylamino)-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylate
CID 79636967
ethyl 1-(methylamino)-3-[methyl(3-methylbutan-2-yl)amino]cyclopentane-1-carboxylate
CID 79655405
ethyl 3-[cyclopropylmethyl(methyl)amino]-1-(methylamino)cyclohexane-1-carboxylate
CID 79641939
ethyl 1-(cyclopropylamino)-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylate
CID 79636428
ethyl 1-(methylamino)-3-[methyl(2-methylbutan-2-yl)amino]cyclohexane-1-carboxylate
CID 79641781
ethyl 3-[cyclopropylmethyl(ethyl)amino]-1-(methylamino)cyclohexane-1-carboxylate
CID 79641847
ethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79636368
ethyl 3-[ethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79636441
ethyl 3-[butyl(cyclopropyl)amino]-1-(methylamino)cyclohexane-1-carboxylate
CID 79627138
ethyl 3-[ethyl(methyl)amino]-1-(methylamino)cyclopentane-1-carboxylate
CID 79654804
ethyl 1-(methylamino)-3-[methyl(propyl)amino]cyclopentane-1-carboxylate
CID 79649954
ethyl 1-(ethylamino)-3-[ethyl(2-methylpropyl)amino]cyclohexane-1-carboxylate
CID 79626619

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(methylamino)-3-[methyl(4-methylpentan-2-yl)amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(methylamino)-3-[methyl(4-methylpentan-2-yl)amino]cyclohexane-1-carboxylate (CID 79627851) is ethyl 1-(methylamino)-3-[methyl(4-methylpentan-2-yl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(methylamino)-3-[methyl(4-methylpentan-2-yl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(methylamino)-3-[methyl(4-methylpentan-2-yl)amino]cyclohexane-1-carboxylate is CCOC(=O)C1(NC)CCCC(N(C)C(C)CC(C)C)C1.
What is the InChIKey of ethyl 1-(methylamino)-3-[methyl(4-methylpentan-2-yl)amino]cyclohexane-1-carboxylate?
The InChIKey is ZOMCUSZXRDZRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O2/c1-7-21-16(20)17(18-5)10-8-9-15(12-17)19(6)14(4)11-13(2)3/h13-15,18H,7-12H2,1-6H3.
What are the key properties of ethyl 1-(methylamino)-3-[methyl(4-methylpentan-2-yl)amino]cyclohexane-1-carboxylate?
ethyl 1-(methylamino)-3-[methyl(4-methylpentan-2-yl)amino]cyclohexane-1-carboxylate has a molecular weight of 298.47 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(methylamino)-3-[methyl(4-methylpentan-2-yl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 79627851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).