3,4,5-trimethoxy-N-[(E)-pyridin-2-ylmethylideneamino]benzamide

C16H17N3O4 — CID 6900938

IUPAC3,4,5-trimethoxy-N-[(E)-pyridin-2-ylmethylideneamino]benzamide
SMILESCOc1cc(C(=O)N/N=C/c2ccccn2)cc(OC)c1OC
InChIInChI=1S/C16H17N3O4/c1-21-13-8-11(9-14(22-2)15(13)23-3)16(20)19-18-10-12-6-4-5-7-17-12/h4-10H,1-3H3,(H,19,20)/b18-10+
InChIKeyBQJMXOLPDNLAPN-VCHYOVAHSA-N
MW315.33 g/mol
LogP1.87
Rot. Bonds6

About 3,4,5-trimethoxy-N-[(E)-pyridin-2-ylmethylideneamino]benzamide

3,4,5-trimethoxy-N-[(E)-pyridin-2-ylmethylideneamino]benzamide (PubChem CID 6900938) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(E)-pyridin-2-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(E)-pyridin-2-ylmethylideneamino]benzamide
PubChem CID6900938
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name3,4,5-trimethoxy-N-[(E)-pyridin-2-ylmethylideneamino]benzamide
SMILESCOc1cc(C(=O)N/N=C/c2ccccn2)cc(OC)c1OC
InChIInChI=1S/C16H17N3O4/c1-21-13-8-11(9-14(22-2)15(13)23-3)16(20)19-18-10-12-6-4-5-7-17-12/h4-10H,1-3H3,(H,19,20)/b18-10+
InChIKeyBQJMXOLPDNLAPN-VCHYOVAHSA-N
XLogP1.87
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Verazide
CID 9574235
(3-Methylpyrazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 899247
N'-[(E)-(2,4-dimethoxyphenyl)methylidene]pyridine-4-carbohydrazide
CID 9571166
N'-[(E)-(3,4,5-trimethoxyphenyl)methylidene]pyridine-4-carbohydrazide
CID 6321940
N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]pyrazine-2-carboxamide
CID 6498566
Acetic acid 2-methoxy-4-[(pyridine-4-carbonyl)-hydrazonomethyl]-phenyl ester
CID 6871707
3,4,5-trihydroxy-N'-[(1E)-pyridin-3-ylmethylene]benzohydrazide
CID 9615897
3,4,5-trimethoxy-N-3-pyridylbenzamide
CID 678080
Verazidum
CID 162228
4-ethoxy-N'-[phenyl(2-pyridinyl)methylene]benzohydrazide
CID 5411787
N'-(3,5-dimethoxybenzoyl)pyridine-4-carbohydrazide
CID 773379
(E)-N-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 797814

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(E)-pyridin-2-ylmethylideneamino]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(E)-pyridin-2-ylmethylideneamino]benzamide (CID 6900938) is 3,4,5-trimethoxy-N-[(E)-pyridin-2-ylmethylideneamino]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(E)-pyridin-2-ylmethylideneamino]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(E)-pyridin-2-ylmethylideneamino]benzamide is COc1cc(C(=O)N/N=C/c2ccccn2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[(E)-pyridin-2-ylmethylideneamino]benzamide?
The InChIKey is BQJMXOLPDNLAPN-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-21-13-8-11(9-14(22-2)15(13)23-3)16(20)19-18-10-12-6-4-5-7-17-12/h4-10H,1-3H3,(H,19,20)/b18-10+.
What are the key properties of 3,4,5-trimethoxy-N-[(E)-pyridin-2-ylmethylideneamino]benzamide?
3,4,5-trimethoxy-N-[(E)-pyridin-2-ylmethylideneamino]benzamide has a molecular weight of 315.33 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(E)-pyridin-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 6900938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).