methyl 3-[butan-2-yl(2-methoxyethyl)amino]-1-(methylamino)cyclohexane-1-carboxylate

C16H32N2O3 — CID 79627687

IUPACmethyl 3-[butan-2-yl(2-methoxyethyl)amino]-1-(methylamino)cyclohexane-1-carboxylate
SMILESCCC(C)N(CCOC)C1CCCC(NC)(C(=O)OC)C1
InChIInChI=1S/C16H32N2O3/c1-6-13(2)18(10-11-20-4)14-8-7-9-16(12-14,17-3)15(19)21-5/h13-14,17H,6-12H2,1-5H3
InChIKeyIGYKFQJEDUNHAV-UHFFFAOYSA-N
MW300.44 g/mol
LogP1.81
Rot. Bonds8

About methyl 3-[butan-2-yl(2-methoxyethyl)amino]-1-(methylamino)cyclohexane-1-carboxylate

methyl 3-[butan-2-yl(2-methoxyethyl)amino]-1-(methylamino)cyclohexane-1-carboxylate (PubChem CID 79627687) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is methyl 3-[butan-2-yl(2-methoxyethyl)amino]-1-(methylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[butan-2-yl(2-methoxyethyl)amino]-1-(methylamino)cyclohexane-1-carboxylate
PubChem CID79627687
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Namemethyl 3-[butan-2-yl(2-methoxyethyl)amino]-1-(methylamino)cyclohexane-1-carboxylate
SMILESCCC(C)N(CCOC)C1CCCC(NC)(C(=O)OC)C1
InChIInChI=1S/C16H32N2O3/c1-6-13(2)18(10-11-20-4)14-8-7-9-16(12-14,17-3)15(19)21-5/h13-14,17H,6-12H2,1-5H3
InChIKeyIGYKFQJEDUNHAV-UHFFFAOYSA-N
XLogP1.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-methoxyethyl(propan-2-yl)amino]-1-(methylamino)cyclohexane-1-carboxylate
CID 82961022
methyl 3-[2-methoxyethyl(methyl)amino]-1-(methylamino)cyclohexane-1-carboxylate
CID 79642304
3-[2-methoxyethyl(pentan-3-yl)amino]-1-(methylamino)cyclohexane-1-carboxamide
CID 79628023
methyl 3-[cyclopropyl(ethyl)amino]-1-(methylamino)cyclohexane-1-carboxylate
CID 79636606
methyl 3-[2-methoxyethyl(2-methylpropyl)amino]-1-(methylamino)cyclopentane-1-carboxylate
CID 79655499
methyl 1-amino-3-[2-methoxyethyl(pentan-3-yl)amino]cyclohexane-1-carboxylate
CID 79628021
methyl 3-[cyclobutylmethyl(ethyl)amino]-1-(methylamino)cyclohexane-1-carboxylate
CID 107401088
methyl 1-(ethylamino)-3-[propan-2-yl(propyl)amino]cyclohexane-1-carboxylate
CID 79636984
3-[2-methoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79641824
methyl 1-(cyclopropylamino)-3-[ethyl(propan-2-yl)amino]cyclohexane-1-carboxylate
CID 79636681
ethyl 3-[bis(2-methoxyethyl)amino]-1-(methylamino)cyclopentane-1-carboxylate
CID 79647195
methyl 3-[2,2-dimethylpropyl(methyl)amino]-1-(methylamino)cyclohexane-1-carboxylate
CID 79641955

Frequently Asked Questions

What is the IUPAC name of methyl 3-[butan-2-yl(2-methoxyethyl)amino]-1-(methylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[butan-2-yl(2-methoxyethyl)amino]-1-(methylamino)cyclohexane-1-carboxylate (CID 79627687) is methyl 3-[butan-2-yl(2-methoxyethyl)amino]-1-(methylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[butan-2-yl(2-methoxyethyl)amino]-1-(methylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[butan-2-yl(2-methoxyethyl)amino]-1-(methylamino)cyclohexane-1-carboxylate is CCC(C)N(CCOC)C1CCCC(NC)(C(=O)OC)C1.
What is the InChIKey of methyl 3-[butan-2-yl(2-methoxyethyl)amino]-1-(methylamino)cyclohexane-1-carboxylate?
The InChIKey is IGYKFQJEDUNHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-6-13(2)18(10-11-20-4)14-8-7-9-16(12-14,17-3)15(19)21-5/h13-14,17H,6-12H2,1-5H3.
What are the key properties of methyl 3-[butan-2-yl(2-methoxyethyl)amino]-1-(methylamino)cyclohexane-1-carboxylate?
methyl 3-[butan-2-yl(2-methoxyethyl)amino]-1-(methylamino)cyclohexane-1-carboxylate has a molecular weight of 300.44 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[butan-2-yl(2-methoxyethyl)amino]-1-(methylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 79627687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).