3-[2-methoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid

C14H28N2O3 — CID 79641824

IUPAC3-[2-methoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCOCCN(C)C1CCCC(NC(C)C)(C(=O)O)C1
InChIInChI=1S/C14H28N2O3/c1-11(2)15-14(13(17)18)7-5-6-12(10-14)16(3)8-9-19-4/h11-12,15H,5-10H2,1-4H3,(H,17,18)
InChIKeyZQZYJSKRMSCNGW-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.33
Rot. Bonds7

About 3-[2-methoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid

3-[2-methoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid (PubChem CID 79641824) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[2-methoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-methoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
PubChem CID79641824
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name3-[2-methoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCOCCN(C)C1CCCC(NC(C)C)(C(=O)O)C1
InChIInChI=1S/C14H28N2O3/c1-11(2)15-14(13(17)18)7-5-6-12(10-14)16(3)8-9-19-4/h11-12,15H,5-10H2,1-4H3,(H,17,18)
InChIKeyZQZYJSKRMSCNGW-UHFFFAOYSA-N
XLogP1.33
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-methoxyethyl(methyl)amino]-1-(methylamino)cyclohexane-1-carboxylate
CID 79642304
3-[ethyl(1-methoxypropan-2-yl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79626494
1-(ethylamino)-3-[methyl(2-propan-2-yloxyethyl)amino]cyclohexane-1-carboxylic acid
CID 81074828
methyl 3-[ethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79635983
methyl 3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 81062382
3-[cyclopentylmethyl(methyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79651710
methyl 3-[methyl(propyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79649647
3-[cyclopropyl(cyclopropylmethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79633832
methyl 3-(dimethylamino)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79637045
methyl 3-[2-methoxyethyl(propan-2-yl)amino]-1-(methylamino)cyclohexane-1-carboxylate
CID 82961022
methyl 1-(ethylamino)-3-[methyl(2-propan-2-yloxyethyl)amino]cyclohexane-1-carboxylate
CID 81044395
ethyl 3-[ethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79636441

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[2-methoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid (CID 79641824) is 3-[2-methoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-methoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[2-methoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid is COCCN(C)C1CCCC(NC(C)C)(C(=O)O)C1.
What is the InChIKey of 3-[2-methoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The InChIKey is ZQZYJSKRMSCNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-11(2)15-14(13(17)18)7-5-6-12(10-14)16(3)8-9-19-4/h11-12,15H,5-10H2,1-4H3,(H,17,18).
What are the key properties of 3-[2-methoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
3-[2-methoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid has a molecular weight of 272.39 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79641824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).