N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-ethylpyridine-2-carboxamide

C16H14ClN3O3 — CID 833743

IUPACN-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-ethylpyridine-2-carboxamide
SMILESCCc1ccc(C(=O)NN=Cc2cc3c(cc2Cl)OCO3)nc1
InChIInChI=1S/C16H14ClN3O3/c1-2-10-3-4-13(18-7-10)16(21)20-19-8-11-5-14-15(6-12(11)17)23-9-22-14/h3-8H,2,9H2,1H3,(H,20,21)
InChIKeyKVHSGRAICUXNMX-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.79
Rot. Bonds4

About N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-ethylpyridine-2-carboxamide

N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-ethylpyridine-2-carboxamide (PubChem CID 833743) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-ethylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-ethylpyridine-2-carboxamide
PubChem CID833743
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC NameN-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-ethylpyridine-2-carboxamide
SMILESCCc1ccc(C(=O)NN=Cc2cc3c(cc2Cl)OCO3)nc1
InChIInChI=1S/C16H14ClN3O3/c1-2-10-3-4-13(18-7-10)16(21)20-19-8-11-5-14-15(6-12(11)17)23-9-22-14/h3-8H,2,9H2,1H3,(H,20,21)
InChIKeyKVHSGRAICUXNMX-UHFFFAOYSA-N
XLogP2.79
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.79
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

3,4-dichloro-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 1001986
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 126055349
N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 5425784
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 6873340
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide
CID 5332602
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-propan-2-ylthiophene-3-carboxamide
CID 4290907
4-bromo-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 1028419
N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592997
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 905701
2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6058613
(2S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 831213
3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126109970

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-ethylpyridine-2-carboxamide?
The IUPAC name of N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-ethylpyridine-2-carboxamide (CID 833743) is N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-ethylpyridine-2-carboxamide.
What is the SMILES notation for N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-ethylpyridine-2-carboxamide?
The canonical SMILES for N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-ethylpyridine-2-carboxamide is CCc1ccc(C(=O)NN=Cc2cc3c(cc2Cl)OCO3)nc1.
What is the InChIKey of N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-ethylpyridine-2-carboxamide?
The InChIKey is KVHSGRAICUXNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c1-2-10-3-4-13(18-7-10)16(21)20-19-8-11-5-14-15(6-12(11)17)23-9-22-14/h3-8H,2,9H2,1H3,(H,20,21).
What are the key properties of N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-ethylpyridine-2-carboxamide?
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-ethylpyridine-2-carboxamide has a molecular weight of 331.76 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-ethylpyridine-2-carboxamide is sourced from PubChem (CID 833743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).