N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide

C18H17N3O3 — CID 949999

IUPACN-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide
SMILESCC(C=Cc1ccc2c(c1)OCO2)=NNC(=O)c1ccc(C)nc1
InChIInChI=1S/C18H17N3O3/c1-12-4-7-15(10-19-12)18(22)21-20-13(2)3-5-14-6-8-16-17(9-14)24-11-23-16/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyKDCZPCPSVXFKLT-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.94
Rot. Bonds4

About N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide

N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide (PubChem CID 949999) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide
PubChem CID949999
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide
SMILESCC(C=Cc1ccc2c(c1)OCO2)=NNC(=O)c1ccc(C)nc1
InChIInChI=1S/C18H17N3O3/c1-12-4-7-15(10-19-12)18(22)21-20-13(2)3-5-14-6-8-16-17(9-14)24-11-23-16/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyKDCZPCPSVXFKLT-UHFFFAOYSA-N
XLogP2.94
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide
CID 726780
N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide
CID 726709
ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate
CID 3600323
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-5-tert-butyl-1H-pyrazole-3-carboxamide
CID 1275805
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide
CID 1351487
N-[4-(furan-2-yl)but-3-en-2-ylideneamino]-1,3-benzodioxole-5-carboxamide
CID 825541
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide
CID 129441391
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-3-carboxamide
CID 6261518
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-6-(hydroxymethyl)pyridine-3-carboxamide
CID 6326517
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]prop-2-enamide
CID 90579320
N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-propan-2-ylphenoxy)acetamide
CID 7393274

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide (CID 949999) is N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide is CC(C=Cc1ccc2c(c1)OCO2)=NNC(=O)c1ccc(C)nc1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide?
The InChIKey is KDCZPCPSVXFKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-12-4-7-15(10-19-12)18(22)21-20-13(2)3-5-14-6-8-16-17(9-14)24-11-23-16/h3-10H,11H2,1-2H3,(H,21,22).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide?
N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide has a molecular weight of 323.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 949999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).