ethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate

C16H30N2O2 — CID 79636368

IUPACethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCCC(N(C)C2CC2)C1
InChIInChI=1S/C16H30N2O2/c1-5-20-15(19)16(17-12(2)3)10-6-7-14(11-16)18(4)13-8-9-13/h12-14,17H,5-11H2,1-4H3
InChIKeyKXSHPZGZFYJOJK-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.32
Rot. Bonds6

About ethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate

ethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate (PubChem CID 79636368) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is ethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
PubChem CID79636368
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Nameethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCCC(N(C)C2CC2)C1
InChIInChI=1S/C16H30N2O2/c1-5-20-15(19)16(17-12(2)3)10-6-7-14(11-16)18(4)13-8-9-13/h12-14,17H,5-11H2,1-4H3
InChIKeyKXSHPZGZFYJOJK-UHFFFAOYSA-N
XLogP2.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[ethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79636441
3-[cyclohexyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxamide
CID 79626764
ethyl 3-[cyclopropylmethyl(methyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79655565
ethyl 1-(methylamino)-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylate
CID 79636967
methyl 3-[ethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79635983
methyl 3-(dimethylamino)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79637045
ethyl 1-(cyclopropylamino)-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylate
CID 79636428
ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
CID 65084789
ethyl 1-(methylamino)-3-[methyl(4-methylpentan-2-yl)amino]cyclohexane-1-carboxylate
CID 79627851
ethyl 3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79638229
ethyl 4-tert-butyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
CID 65094919
ethyl 3-[cyclopropylmethyl(methyl)amino]-1-(methylamino)cyclohexane-1-carboxylate
CID 79641939

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate (CID 79636368) is ethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate is CCOC(=O)C1(NC(C)C)CCCC(N(C)C2CC2)C1.
What is the InChIKey of ethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The InChIKey is KXSHPZGZFYJOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-5-20-15(19)16(17-12(2)3)10-6-7-14(11-16)18(4)13-8-9-13/h12-14,17H,5-11H2,1-4H3.
What are the key properties of ethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
ethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate has a molecular weight of 282.43 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 79636368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).