3-[ethyl(1-methoxypropan-2-yl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid

C16H32N2O3 — CID 79626494

IUPAC3-[ethyl(1-methoxypropan-2-yl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCCN(C(C)COC)C1CCCC(NC(C)C)(C(=O)O)C1
InChIInChI=1S/C16H32N2O3/c1-6-18(13(4)11-21-5)14-8-7-9-16(10-14,15(19)20)17-12(2)3/h12-14,17H,6-11H2,1-5H3,(H,19,20)
InChIKeyXJAAUVKHHRYVER-UHFFFAOYSA-N
MW300.44 g/mol
LogP2.11
Rot. Bonds8

About 3-[ethyl(1-methoxypropan-2-yl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid

3-[ethyl(1-methoxypropan-2-yl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid (PubChem CID 79626494) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is 3-[ethyl(1-methoxypropan-2-yl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[ethyl(1-methoxypropan-2-yl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
PubChem CID79626494
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Name3-[ethyl(1-methoxypropan-2-yl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCCN(C(C)COC)C1CCCC(NC(C)C)(C(=O)O)C1
InChIInChI=1S/C16H32N2O3/c1-6-18(13(4)11-21-5)14-8-7-9-16(10-14,15(19)20)17-12(2)3/h12-14,17H,6-11H2,1-5H3,(H,19,20)
InChIKeyXJAAUVKHHRYVER-UHFFFAOYSA-N
XLogP2.11
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-methoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79641824
methyl 1-(cyclopropylamino)-3-[ethyl(1-methoxypropan-2-yl)amino]cyclopentane-1-carboxylate
CID 79646396
3-[2-ethoxyethyl(ethyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79650786
methyl 3-[ethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79635983
3-[cyclopropyl(cyclopropylmethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79633832
3-[ethyl(2-methylpropyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79650513
3-[ethyl(propyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79654965
methyl 1-(cyclopropylamino)-3-[1-methoxypropan-2-yl(methyl)amino]cyclohexane-1-carboxylate
CID 79626176
methyl 1-(cyclopropylamino)-3-[ethyl(propan-2-yl)amino]cyclohexane-1-carboxylate
CID 79636681
methyl 3-[butan-2-yl(2-methoxyethyl)amino]-1-(methylamino)cyclohexane-1-carboxylate
CID 79627687
methyl 3-[2-methoxyethyl(propan-2-yl)amino]-1-(methylamino)cyclohexane-1-carboxylate
CID 82961022
3-[2-methoxyethyl(pentan-3-yl)amino]-1-(methylamino)cyclohexane-1-carboxamide
CID 79628023

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(1-methoxypropan-2-yl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[ethyl(1-methoxypropan-2-yl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid (CID 79626494) is 3-[ethyl(1-methoxypropan-2-yl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[ethyl(1-methoxypropan-2-yl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[ethyl(1-methoxypropan-2-yl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid is CCN(C(C)COC)C1CCCC(NC(C)C)(C(=O)O)C1.
What is the InChIKey of 3-[ethyl(1-methoxypropan-2-yl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The InChIKey is XJAAUVKHHRYVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-6-18(13(4)11-21-5)14-8-7-9-16(10-14,15(19)20)17-12(2)3/h12-14,17H,6-11H2,1-5H3,(H,19,20).
What are the key properties of 3-[ethyl(1-methoxypropan-2-yl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
3-[ethyl(1-methoxypropan-2-yl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid has a molecular weight of 300.44 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(1-methoxypropan-2-yl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79626494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).