(E)-N-[6-[(E)-1-(methylamino)prop-1-en-2-yl]-2-pyridinyl]but-2-enamide

C13H17N3O — CID 155395100

IUPAC(E)-N-[6-[(E)-1-(methylamino)prop-1-en-2-yl]-2-pyridinyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(/C(C)=C/NC)n1
InChIInChI=1S/C13H17N3O/c1-4-6-13(17)16-12-8-5-7-11(15-12)10(2)9-14-3/h4-9,14H,1-3H3,(H,15,16,17)/b6-4+,10-9+
InChIKeyTVRSWCRUZDKANI-FTDKHJNJSA-N
MW231.30 g/mol
LogP2.18
Rot. Bonds4

About (E)-N-[6-[(E)-1-(methylamino)prop-1-en-2-yl]-2-pyridinyl]but-2-enamide

(E)-N-[6-[(E)-1-(methylamino)prop-1-en-2-yl]-2-pyridinyl]but-2-enamide (PubChem CID 155395100) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is (E)-N-[6-[(E)-1-(methylamino)prop-1-en-2-yl]-2-pyridinyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-[(E)-1-(methylamino)prop-1-en-2-yl]-2-pyridinyl]but-2-enamide
PubChem CID155395100
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name(E)-N-[6-[(E)-1-(methylamino)prop-1-en-2-yl]-2-pyridinyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(/C(C)=C/NC)n1
InChIInChI=1S/C13H17N3O/c1-4-6-13(17)16-12-8-5-7-11(15-12)10(2)9-14-3/h4-9,14H,1-3H3,(H,15,16,17)/b6-4+,10-9+
InChIKeyTVRSWCRUZDKANI-FTDKHJNJSA-N
XLogP2.18
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-[(E)-1-(methylamino)prop-1-en-2-yl]-2-pyridinyl]but-2-enamide?
The IUPAC name of (E)-N-[6-[(E)-1-(methylamino)prop-1-en-2-yl]-2-pyridinyl]but-2-enamide (CID 155395100) is (E)-N-[6-[(E)-1-(methylamino)prop-1-en-2-yl]-2-pyridinyl]but-2-enamide.
What is the SMILES notation for (E)-N-[6-[(E)-1-(methylamino)prop-1-en-2-yl]-2-pyridinyl]but-2-enamide?
The canonical SMILES for (E)-N-[6-[(E)-1-(methylamino)prop-1-en-2-yl]-2-pyridinyl]but-2-enamide is C/C=C/C(=O)Nc1cccc(/C(C)=C/NC)n1.
What is the InChIKey of (E)-N-[6-[(E)-1-(methylamino)prop-1-en-2-yl]-2-pyridinyl]but-2-enamide?
The InChIKey is TVRSWCRUZDKANI-FTDKHJNJSA-N. The full InChI is InChI=1S/C13H17N3O/c1-4-6-13(17)16-12-8-5-7-11(15-12)10(2)9-14-3/h4-9,14H,1-3H3,(H,15,16,17)/b6-4+,10-9+.
What are the key properties of (E)-N-[6-[(E)-1-(methylamino)prop-1-en-2-yl]-2-pyridinyl]but-2-enamide?
(E)-N-[6-[(E)-1-(methylamino)prop-1-en-2-yl]-2-pyridinyl]but-2-enamide has a molecular weight of 231.30 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-[(E)-1-(methylamino)prop-1-en-2-yl]-2-pyridinyl]but-2-enamide is sourced from PubChem (CID 155395100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).