N-[2-(3,4-dihydropyridin-3-yl)ethyl]-3-(ethenylamino)-2-oxohexanamide

C15H23N3O2 — CID 145466024

IUPACN-[2-(3,4-dihydropyridin-3-yl)ethyl]-3-(ethenylamino)-2-oxohexanamide
SMILESC=CNC(CCC)C(=O)C(=O)NCCC1C=NC=CC1
InChIInChI=1S/C15H23N3O2/c1-3-6-13(17-4-2)14(19)15(20)18-10-8-12-7-5-9-16-11-12/h4-5,9,11-13,17H,2-3,6-8,10H2,1H3,(H,18,20)
InChIKeyYXQNTQOJXCBUGA-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.57
Rot. Bonds9

About N-[2-(3,4-dihydropyridin-3-yl)ethyl]-3-(ethenylamino)-2-oxohexanamide

N-[2-(3,4-dihydropyridin-3-yl)ethyl]-3-(ethenylamino)-2-oxohexanamide (PubChem CID 145466024) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-[2-(3,4-dihydropyridin-3-yl)ethyl]-3-(ethenylamino)-2-oxohexanamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydropyridin-3-yl)ethyl]-3-(ethenylamino)-2-oxohexanamide
PubChem CID145466024
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC NameN-[2-(3,4-dihydropyridin-3-yl)ethyl]-3-(ethenylamino)-2-oxohexanamide
SMILESC=CNC(CCC)C(=O)C(=O)NCCC1C=NC=CC1
InChIInChI=1S/C15H23N3O2/c1-3-6-13(17-4-2)14(19)15(20)18-10-8-12-7-5-9-16-11-12/h4-5,9,11-13,17H,2-3,6-8,10H2,1H3,(H,18,20)
InChIKeyYXQNTQOJXCBUGA-UHFFFAOYSA-N
XLogP1.57
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydropyridin-3-yl)ethyl]-3-(ethenylamino)-2-oxohexanamide?
The IUPAC name of N-[2-(3,4-dihydropyridin-3-yl)ethyl]-3-(ethenylamino)-2-oxohexanamide (CID 145466024) is N-[2-(3,4-dihydropyridin-3-yl)ethyl]-3-(ethenylamino)-2-oxohexanamide.
What is the SMILES notation for N-[2-(3,4-dihydropyridin-3-yl)ethyl]-3-(ethenylamino)-2-oxohexanamide?
The canonical SMILES for N-[2-(3,4-dihydropyridin-3-yl)ethyl]-3-(ethenylamino)-2-oxohexanamide is C=CNC(CCC)C(=O)C(=O)NCCC1C=NC=CC1.
What is the InChIKey of N-[2-(3,4-dihydropyridin-3-yl)ethyl]-3-(ethenylamino)-2-oxohexanamide?
The InChIKey is YXQNTQOJXCBUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-6-13(17-4-2)14(19)15(20)18-10-8-12-7-5-9-16-11-12/h4-5,9,11-13,17H,2-3,6-8,10H2,1H3,(H,18,20).
What are the key properties of N-[2-(3,4-dihydropyridin-3-yl)ethyl]-3-(ethenylamino)-2-oxohexanamide?
N-[2-(3,4-dihydropyridin-3-yl)ethyl]-3-(ethenylamino)-2-oxohexanamide has a molecular weight of 277.37 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydropyridin-3-yl)ethyl]-3-(ethenylamino)-2-oxohexanamide is sourced from PubChem (CID 145466024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).