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

C14H26N2O3 — CID 115442654

IUPAC1-[[3-(ethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCCNCCC(=O)NCC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C14H26N2O3/c1-3-15-9-6-12(17)16-10-14(13(18)19)7-4-11(2)5-8-14/h11,15H,3-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyZSECTYPEVDJVKO-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.38
Rot. Bonds7

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

1-[[3-(ethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 115442654) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-[[3-(ethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(ethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID115442654
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name1-[[3-(ethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCCNCCC(=O)NCC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C14H26N2O3/c1-3-15-9-6-12(17)16-10-14(13(18)19)7-4-11(2)5-8-14/h11,15H,3-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyZSECTYPEVDJVKO-UHFFFAOYSA-N
XLogP1.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-ethoxypropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 113310360
1-[[3-(dimethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115441031
1-[(3-cyclopentylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440979
1-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442610
1-[(4-methoxybutanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440871
1-[[(2-acetamidoacetyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 113310356
1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442563
1-[(butanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362512
1-[[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]methyl]cyclobutane-1-carboxylic acid
CID 81362085
1-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442615
4-methyl-1-[[[2-(oxan-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115440948
1-[[3-(cyclopentanecarbonylamino)propanoylamino]methyl]cyclobutane-1-carboxylic acid
CID 81369655

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(ethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[3-(ethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid (CID 115442654) is 1-[[3-(ethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(ethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(ethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid is CCNCCC(=O)NCC1(C(=O)O)CCC(C)CC1.
What is the InChIKey of 1-[[3-(ethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is ZSECTYPEVDJVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-3-15-9-6-12(17)16-10-14(13(18)19)7-4-11(2)5-8-14/h11,15H,3-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 1-[[3-(ethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[[3-(ethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 270.37 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(ethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 115442654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).