4-[3-(pyridin-2-ylamino)propyl]cyclohexa-1,3-diene-1-carboxylic acid

C15H18N2O2 — CID 170232453

IUPAC4-[3-(pyridin-2-ylamino)propyl]cyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC=C(CCCNc2ccccn2)CC1
InChIInChI=1S/C15H18N2O2/c18-15(19)13-8-6-12(7-9-13)4-3-11-17-14-5-1-2-10-16-14/h1-2,5-6,8,10H,3-4,7,9,11H2,(H,16,17)(H,18,19)
InChIKeyZKYLJIFDGKEQTE-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.00
Rot. Bonds6

About 4-[3-(pyridin-2-ylamino)propyl]cyclohexa-1,3-diene-1-carboxylic acid

4-[3-(pyridin-2-ylamino)propyl]cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 170232453) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-[3-(pyridin-2-ylamino)propyl]cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(pyridin-2-ylamino)propyl]cyclohexa-1,3-diene-1-carboxylic acid
PubChem CID170232453
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name4-[3-(pyridin-2-ylamino)propyl]cyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC=C(CCCNc2ccccn2)CC1
InChIInChI=1S/C15H18N2O2/c18-15(19)13-8-6-12(7-9-13)4-3-11-17-14-5-1-2-10-16-14/h1-2,5-6,8,10H,3-4,7,9,11H2,(H,16,17)(H,18,19)
InChIKeyZKYLJIFDGKEQTE-UHFFFAOYSA-N
XLogP3.00
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(pyridin-2-ylamino)propyl]cyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 4-[3-(pyridin-2-ylamino)propyl]cyclohexa-1,3-diene-1-carboxylic acid (CID 170232453) is 4-[3-(pyridin-2-ylamino)propyl]cyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 4-[3-(pyridin-2-ylamino)propyl]cyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 4-[3-(pyridin-2-ylamino)propyl]cyclohexa-1,3-diene-1-carboxylic acid is O=C(O)C1=CC=C(CCCNc2ccccn2)CC1.
What is the InChIKey of 4-[3-(pyridin-2-ylamino)propyl]cyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is ZKYLJIFDGKEQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c18-15(19)13-8-6-12(7-9-13)4-3-11-17-14-5-1-2-10-16-14/h1-2,5-6,8,10H,3-4,7,9,11H2,(H,16,17)(H,18,19).
What are the key properties of 4-[3-(pyridin-2-ylamino)propyl]cyclohexa-1,3-diene-1-carboxylic acid?
4-[3-(pyridin-2-ylamino)propyl]cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(pyridin-2-ylamino)propyl]cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 170232453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).