4-[1-[2-(carboxymethylamino)ethylamino]ethyl]cyclohexane-1-carboxylic acid

C13H24N2O4 — CID 23297204

IUPAC4-[1-[2-(carboxymethylamino)ethylamino]ethyl]cyclohexane-1-carboxylic acid
SMILESCC(NCCNCC(=O)O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C13H24N2O4/c1-9(15-7-6-14-8-12(16)17)10-2-4-11(5-3-10)13(18)19/h9-11,14-15H,2-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyJPDIFKMIIYTNBK-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.53
Rot. Bonds8

About 4-[1-[2-(carboxymethylamino)ethylamino]ethyl]cyclohexane-1-carboxylic acid

4-[1-[2-(carboxymethylamino)ethylamino]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 23297204) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-[1-[2-(carboxymethylamino)ethylamino]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-(carboxymethylamino)ethylamino]ethyl]cyclohexane-1-carboxylic acid
PubChem CID23297204
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name4-[1-[2-(carboxymethylamino)ethylamino]ethyl]cyclohexane-1-carboxylic acid
SMILESCC(NCCNCC(=O)O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C13H24N2O4/c1-9(15-7-6-14-8-12(16)17)10-2-4-11(5-3-10)13(18)19/h9-11,14-15H,2-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyJPDIFKMIIYTNBK-UHFFFAOYSA-N
XLogP0.53
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(carboxymethylamino)ethylamino]ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[2-(carboxymethylamino)ethylamino]ethyl]cyclohexane-1-carboxylic acid (CID 23297204) is 4-[1-[2-(carboxymethylamino)ethylamino]ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[2-(carboxymethylamino)ethylamino]ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[2-(carboxymethylamino)ethylamino]ethyl]cyclohexane-1-carboxylic acid is CC(NCCNCC(=O)O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[1-[2-(carboxymethylamino)ethylamino]ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is JPDIFKMIIYTNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-9(15-7-6-14-8-12(16)17)10-2-4-11(5-3-10)13(18)19/h9-11,14-15H,2-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[1-[2-(carboxymethylamino)ethylamino]ethyl]cyclohexane-1-carboxylic acid?
4-[1-[2-(carboxymethylamino)ethylamino]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 0.53, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(carboxymethylamino)ethylamino]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23297204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).