(E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid

C14H18N2O3 — CID 102822109

IUPAC(E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid
SMILESCCCCCC(=O)Nc1cc(/C=C/C(=O)O)ccn1
InChIInChI=1S/C14H18N2O3/c1-2-3-4-5-13(17)16-12-10-11(8-9-15-12)6-7-14(18)19/h6-10H,2-5H2,1H3,(H,18,19)(H,15,16,17)/b7-6+
InChIKeyRHTBZEJZHLNTJA-VOTSOKGWSA-N
MW262.31 g/mol
LogP2.70
Rot. Bonds7

About (E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid

(E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid (PubChem CID 102822109) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid
PubChem CID102822109
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid
SMILESCCCCCC(=O)Nc1cc(/C=C/C(=O)O)ccn1
InChIInChI=1S/C14H18N2O3/c1-2-3-4-5-13(17)16-12-10-11(8-9-15-12)6-7-14(18)19/h6-10H,2-5H2,1H3,(H,18,19)(H,15,16,17)/b7-6+
InChIKeyRHTBZEJZHLNTJA-VOTSOKGWSA-N
XLogP2.70
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822080
(E)-3-[2-(3-methylpentanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822102
(E)-3-[2-(2-propylpentanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822014
(E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-4-pyridinyl]prop-2-enoic acid
CID 102822032
N-(4-methyl-2-pyridinyl)undecanamide
CID 3659858
(E)-3-[2-[3-(triazol-1-yl)propanoylamino]-4-pyridinyl]prop-2-enoic acid
CID 102822114
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
(E)-3-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-pyridinyl]prop-2-enoic acid
CID 102822077
(E)-3-[2-(tert-butylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822185
(E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822165
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]octanamide
CID 102821254

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid (CID 102822109) is (E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid is CCCCCC(=O)Nc1cc(/C=C/C(=O)O)ccn1.
What is the InChIKey of (E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid?
The InChIKey is RHTBZEJZHLNTJA-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-2-3-4-5-13(17)16-12-10-11(8-9-15-12)6-7-14(18)19/h6-10H,2-5H2,1H3,(H,18,19)(H,15,16,17)/b7-6+.
What are the key properties of (E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 102822109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).