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

C15H20N2O3 — CID 77134968

IUPAC3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCCCCCNC(=O)c1ccncc1C=CC(=O)O
InChIInChI=1S/C15H20N2O3/c1-2-3-4-5-9-17-15(20)13-8-10-16-11-12(13)6-7-14(18)19/h6-8,10-11H,2-5,9H2,1H3,(H,17,20)(H,18,19)
InChIKeyYQLHTASKMOMOMT-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.49
Rot. Bonds8

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

3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 77134968) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID77134968
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCCCCCNC(=O)c1ccncc1C=CC(=O)O
InChIInChI=1S/C15H20N2O3/c1-2-3-4-5-9-17-15(20)13-8-10-16-11-12(13)6-7-14(18)19/h6-8,10-11H,2-5,9H2,1H3,(H,17,20)(H,18,19)
InChIKeyYQLHTASKMOMOMT-UHFFFAOYSA-N
XLogP2.49
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.49
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'}

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Related Compounds

(E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 83204290
3-amino-N-pentylpyridine-4-carboxamide
CID 105067833
3-[4-[butyl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 77135062
3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135282
3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77022102
3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135340
3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77115104
N-octadecylpyridine-3-carboxamide
CID 3547337
N-hexylpyridine-4-carboxamide
CID 3423732
3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid
CID 76914025
3-[4-(1-methoxypropan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135005
N-pentylpyridine-4-carboxamide
CID 2307296

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 77134968) is 3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is CCCCCCNC(=O)c1ccncc1C=CC(=O)O.
What is the InChIKey of 3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is YQLHTASKMOMOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-3-4-5-9-17-15(20)13-8-10-16-11-12(13)6-7-14(18)19/h6-8,10-11H,2-5,9H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 77134968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).