3-[6-[butyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

C15H20N2O4 — CID 76978876

IUPAC3-[6-[butyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCCCCN(CCO)C(=O)c1ccc(C=CC(=O)O)cn1
InChIInChI=1S/C15H20N2O4/c1-2-3-8-17(9-10-18)15(21)13-6-4-12(11-16-13)5-7-14(19)20/h4-7,11,18H,2-3,8-10H2,1H3,(H,19,20)
InChIKeyCGXZXWKXHSDYSZ-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.41
Rot. Bonds8

About 3-[6-[butyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

3-[6-[butyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 76978876) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[6-[butyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-[butyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID76978876
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-[6-[butyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCCCCN(CCO)C(=O)c1ccc(C=CC(=O)O)cn1
InChIInChI=1S/C15H20N2O4/c1-2-3-8-17(9-10-18)15(21)13-6-4-12(11-16-13)5-7-14(19)20/h4-7,11,18H,2-3,8-10H2,1H3,(H,19,20)
InChIKeyCGXZXWKXHSDYSZ-UHFFFAOYSA-N
XLogP1.41
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(6-acetyl-3-pyridinyl)prop-2-enoic acid
CID 169460546
(E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid
CID 62958855
3-[6-[methyl(2-methylsulfonylethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 79846152
(E)-3-[6-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 115987037
3-[6-[cyclopentyl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978678
6-amino-N-butyl-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 62160208
5-[[[butyl(2-hydroxyethyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81090384
3-[6-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76988422
3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978782
5-cyano-N-(2-hydroxyethyl)-N-propylpyridine-2-carboxamide
CID 63724052
4-amino-N-butyl-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 62160207
(E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 115408483

Frequently Asked Questions

What is the IUPAC name of 3-[6-[butyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-[butyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 76978876) is 3-[6-[butyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-[butyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-[butyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is CCCCN(CCO)C(=O)c1ccc(C=CC(=O)O)cn1.
What is the InChIKey of 3-[6-[butyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is CGXZXWKXHSDYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-3-8-17(9-10-18)15(21)13-6-4-12(11-16-13)5-7-14(19)20/h4-7,11,18H,2-3,8-10H2,1H3,(H,19,20).
What are the key properties of 3-[6-[butyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
3-[6-[butyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 292.33 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[butyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 76978876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).