1-[(3-ethoxypropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid

C14H25NO4 — CID 113310360

IUPAC1-[(3-ethoxypropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCCOCCC(=O)NCC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C14H25NO4/c1-3-19-9-6-12(16)15-10-14(13(17)18)7-4-11(2)5-8-14/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyJYIFUBQUEOIRMY-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.81
Rot. Bonds7

About 1-[(3-ethoxypropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid

1-[(3-ethoxypropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 113310360) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[(3-ethoxypropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethoxypropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID113310360
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name1-[(3-ethoxypropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCCOCCC(=O)NCC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C14H25NO4/c1-3-19-9-6-12(16)15-10-14(13(17)18)7-4-11(2)5-8-14/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyJYIFUBQUEOIRMY-UHFFFAOYSA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxybutanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440871
1-[[3-(ethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442654
1-[[3-(dimethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115441031
1-[(3-cyclopentylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440979
1-[[(2-acetamidoacetyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 113310356
3-ethoxy-N-[(1-hydroxy-3-methylcyclohexyl)methyl]propanamide
CID 65123625
1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442563
1-(3-ethoxypropyl)-3-methylcyclopentane-1-carboxylic acid
CID 65401094
4-methyl-1-[(propan-2-yloxycarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 115441052
1-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442615
1-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115443035
1-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440880

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxypropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3-ethoxypropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid (CID 113310360) is 1-[(3-ethoxypropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-ethoxypropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3-ethoxypropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid is CCOCCC(=O)NCC1(C(=O)O)CCC(C)CC1.
What is the InChIKey of 1-[(3-ethoxypropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is JYIFUBQUEOIRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-3-19-9-6-12(16)15-10-14(13(17)18)7-4-11(2)5-8-14/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 1-[(3-ethoxypropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[(3-ethoxypropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxypropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 113310360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).