N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]pyridine-3-carboxamide

C18H19N3O3 — CID 133179477

IUPACN-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]pyridine-3-carboxamide
SMILESCC1(C)COc2ccc(/C=N/NC(=O)c3cccnc3)cc2OC1
InChIInChI=1S/C18H19N3O3/c1-18(2)11-23-15-6-5-13(8-16(15)24-12-18)9-20-21-17(22)14-4-3-7-19-10-14/h3-10H,11-12H2,1-2H3,(H,21,22)/b20-9+
InChIKeyGGLQCUHPRJMWGJ-AWQFTUOYSA-N
MW325.37 g/mol
LogP2.64
Rot. Bonds3

About N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]pyridine-3-carboxamide

N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]pyridine-3-carboxamide (PubChem CID 133179477) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]pyridine-3-carboxamide
PubChem CID133179477
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC NameN-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]pyridine-3-carboxamide
SMILESCC1(C)COc2ccc(/C=N/NC(=O)c3cccnc3)cc2OC1
InChIInChI=1S/C18H19N3O3/c1-18(2)11-23-15-6-5-13(8-16(15)24-12-18)9-20-21-17(22)14-4-3-7-19-10-14/h3-10H,11-12H2,1-2H3,(H,21,22)/b20-9+
InChIKeyGGLQCUHPRJMWGJ-AWQFTUOYSA-N
XLogP2.64
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.64
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)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]pyridine-3-carboxamide
CID 6898640
N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100606540
N-[[3-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-3-carboxamide
CID 1379516
[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1206119
N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3-methylfuran-2-carboxamide
CID 133179478
N-[(Z)-naphthalen-2-ylmethylideneamino]pyridine-3-carboxamide
CID 5399469
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]benzamide
CID 6909474
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-[(E)-2,3-dihydro-1H-inden-5-ylmethylideneamino]pyridine-3-carboxamide
CID 44725537
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide
CID 726780
N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 135591242
N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-2-[methyl(methylsulfonyl)amino]acetamide
CID 100606308

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]pyridine-3-carboxamide (CID 133179477) is N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]pyridine-3-carboxamide is CC1(C)COc2ccc(/C=N/NC(=O)c3cccnc3)cc2OC1.
What is the InChIKey of N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is GGLQCUHPRJMWGJ-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-18(2)11-23-15-6-5-13(8-16(15)24-12-18)9-20-21-17(22)14-4-3-7-19-10-14/h3-10H,11-12H2,1-2H3,(H,21,22)/b20-9+.
What are the key properties of N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]pyridine-3-carboxamide?
N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 325.37 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 133179477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).