4-[4-[amino(cyclohexanecarbonyl)amino]phenyl]butanoic acid

C17H24N2O3 — CID 130333783

IUPAC4-[4-[amino(cyclohexanecarbonyl)amino]phenyl]butanoic acid
SMILESNN(C(=O)C1CCCCC1)c1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C17H24N2O3/c18-19(17(22)14-6-2-1-3-7-14)15-11-9-13(10-12-15)5-4-8-16(20)21/h9-12,14H,1-8,18H2,(H,20,21)
InChIKeyKJDYBMFHJFTHJM-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.88
Rot. Bonds6

About 4-[4-[amino(cyclohexanecarbonyl)amino]phenyl]butanoic acid

4-[4-[amino(cyclohexanecarbonyl)amino]phenyl]butanoic acid (PubChem CID 130333783) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[4-[amino(cyclohexanecarbonyl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[amino(cyclohexanecarbonyl)amino]phenyl]butanoic acid
PubChem CID130333783
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name4-[4-[amino(cyclohexanecarbonyl)amino]phenyl]butanoic acid
SMILESNN(C(=O)C1CCCCC1)c1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C17H24N2O3/c18-19(17(22)14-6-2-1-3-7-14)15-11-9-13(10-12-15)5-4-8-16(20)21/h9-12,14H,1-8,18H2,(H,20,21)
InChIKeyKJDYBMFHJFTHJM-UHFFFAOYSA-N
XLogP2.88
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[amino(cyclohexanecarbonyl)amino]phenyl]butanoic acid?
The IUPAC name of 4-[4-[amino(cyclohexanecarbonyl)amino]phenyl]butanoic acid (CID 130333783) is 4-[4-[amino(cyclohexanecarbonyl)amino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[amino(cyclohexanecarbonyl)amino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[amino(cyclohexanecarbonyl)amino]phenyl]butanoic acid is NN(C(=O)C1CCCCC1)c1ccc(CCCC(=O)O)cc1.
What is the InChIKey of 4-[4-[amino(cyclohexanecarbonyl)amino]phenyl]butanoic acid?
The InChIKey is KJDYBMFHJFTHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c18-19(17(22)14-6-2-1-3-7-14)15-11-9-13(10-12-15)5-4-8-16(20)21/h9-12,14H,1-8,18H2,(H,20,21).
What are the key properties of 4-[4-[amino(cyclohexanecarbonyl)amino]phenyl]butanoic acid?
4-[4-[amino(cyclohexanecarbonyl)amino]phenyl]butanoic acid has a molecular weight of 304.39 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[amino(cyclohexanecarbonyl)amino]phenyl]butanoic acid is sourced from PubChem (CID 130333783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).