N-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-2-methylidenebut-3-enamide

C21H22N6O — CID 165411345

IUPACN-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-2-methylidenebut-3-enamide
SMILESC=CC(=C)C(=O)Nc1cc(-c2ccccc2-c2nncn2C)cc(NCC)n1
InChIInChI=1S/C21H22N6O/c1-5-14(3)21(28)25-19-12-15(11-18(24-19)22-6-2)16-9-7-8-10-17(16)20-26-23-13-27(20)4/h5,7-13H,1,3,6H2,2,4H3,(H2,22,24,25,28)
InChIKeyGTCWBCDMQOHIAL-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.66
Rot. Bonds7

About N-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-2-methylidenebut-3-enamide

N-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-2-methylidenebut-3-enamide (PubChem CID 165411345) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is N-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-2-methylidenebut-3-enamide.

Molecular Properties

Compound NameN-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-2-methylidenebut-3-enamide
PubChem CID165411345
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC NameN-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-2-methylidenebut-3-enamide
SMILESC=CC(=C)C(=O)Nc1cc(-c2ccccc2-c2nncn2C)cc(NCC)n1
InChIInChI=1S/C21H22N6O/c1-5-14(3)21(28)25-19-12-15(11-18(24-19)22-6-2)16-9-7-8-10-17(16)20-26-23-13-27(20)4/h5,7-13H,1,3,6H2,2,4H3,(H2,22,24,25,28)
InChIKeyGTCWBCDMQOHIAL-UHFFFAOYSA-N
XLogP3.66
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-2-methylidenebut-3-enamide?
The IUPAC name of N-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-2-methylidenebut-3-enamide (CID 165411345) is N-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-2-methylidenebut-3-enamide.
What is the SMILES notation for N-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-2-methylidenebut-3-enamide?
The canonical SMILES for N-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-2-methylidenebut-3-enamide is C=CC(=C)C(=O)Nc1cc(-c2ccccc2-c2nncn2C)cc(NCC)n1.
What is the InChIKey of N-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-2-methylidenebut-3-enamide?
The InChIKey is GTCWBCDMQOHIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-5-14(3)21(28)25-19-12-15(11-18(24-19)22-6-2)16-9-7-8-10-17(16)20-26-23-13-27(20)4/h5,7-13H,1,3,6H2,2,4H3,(H2,22,24,25,28).
What are the key properties of N-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-2-methylidenebut-3-enamide?
N-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-2-methylidenebut-3-enamide has a molecular weight of 374.45 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-2-methylidenebut-3-enamide is sourced from PubChem (CID 165411345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).