N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-6-methylpyridine-3-carboxamide

C18H17N3O3 — CID 6081408

IUPACN-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-6-methylpyridine-3-carboxamide
SMILESCC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=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)/b5-3+,20-13-
InChIKeyKDCZPCPSVXFKLT-XQCAAJAASA-N
MW323.35 g/mol
LogP2.94
Rot. Bonds4

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

N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-6-methylpyridine-3-carboxamide (PubChem CID 6081408) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-6-methylpyridine-3-carboxamide
PubChem CID6081408
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-6-methylpyridine-3-carboxamide
SMILESCC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=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)/b5-3+,20-13-
InChIKeyKDCZPCPSVXFKLT-XQCAAJAASA-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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-6-methylpyridine-3-carboxamide (CID 6081408) is N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-6-methylpyridine-3-carboxamide is CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)c1ccc(C)nc1.
What is the InChIKey of N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-6-methylpyridine-3-carboxamide?
The InChIKey is KDCZPCPSVXFKLT-XQCAAJAASA-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)/b5-3+,20-13-.
What are the key properties of N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-6-methylpyridine-3-carboxamide?
N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-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-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 6081408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).