(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-imino-N-pyridin-2-ylbutanamide

C17H15N3O3 — CID 145487171

IUPAC(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-imino-N-pyridin-2-ylbutanamide
SMILES[H]/N=C(C)/C(=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccccn1
InChIInChI=1S/C17H15N3O3/c1-11(18)13(17(21)20-16-4-2-3-7-19-16)8-12-5-6-14-15(9-12)23-10-22-14/h2-9,18H,10H2,1H3,(H,19,20,21)/b13-8-,18-11+
InChIKeyIBJVYKSQMAFQAP-QKEOZTRPSA-N
MW309.32 g/mol
LogP2.87
Rot. Bonds4

About (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-imino-N-pyridin-2-ylbutanamide

(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-imino-N-pyridin-2-ylbutanamide (PubChem CID 145487171) has the molecular formula C17H15N3O3 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-imino-N-pyridin-2-ylbutanamide.

Molecular Properties

Compound Name(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-imino-N-pyridin-2-ylbutanamide
PubChem CID145487171
Molecular FormulaC17H15N3O3
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC Name(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-imino-N-pyridin-2-ylbutanamide
SMILES[H]/N=C(C)/C(=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccccn1
InChIInChI=1S/C17H15N3O3/c1-11(18)13(17(21)20-16-4-2-3-7-19-16)8-12-5-6-14-15(9-12)23-10-22-14/h2-9,18H,10H2,1H3,(H,19,20,21)/b13-8-,18-11+
InChIKeyIBJVYKSQMAFQAP-QKEOZTRPSA-N
XLogP2.87
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-imino-N-pyridin-2-ylbutanamide
CID 145487170
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-2-ylprop-2-enamide
CID 25111369
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylprop-2-enamide
CID 2544818
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide
CID 126798212
2-[(4-propan-2-ylphenyl)methylidene]-N,N'-dipyridin-2-ylpropanediamide
CID 11372587
(Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 51663355
(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
CID 11090237
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]prop-2-enamide
CID 122288831
2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 146177751
(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-pyridin-2-ylbutanamide
CID 8022996
3-(1,3-benzodioxol-5-yl)-N-(2-methylsulfanylethyl)-N-pyridin-2-ylprop-2-enamide
CID 175764120
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-imino-N-pyridin-2-ylbutanamide?
The IUPAC name of (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-imino-N-pyridin-2-ylbutanamide (CID 145487171) is (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-imino-N-pyridin-2-ylbutanamide.
What is the SMILES notation for (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-imino-N-pyridin-2-ylbutanamide?
The canonical SMILES for (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-imino-N-pyridin-2-ylbutanamide is [H]/N=C(C)/C(=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccccn1.
What is the InChIKey of (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-imino-N-pyridin-2-ylbutanamide?
The InChIKey is IBJVYKSQMAFQAP-QKEOZTRPSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-11(18)13(17(21)20-16-4-2-3-7-19-16)8-12-5-6-14-15(9-12)23-10-22-14/h2-9,18H,10H2,1H3,(H,19,20,21)/b13-8-,18-11+.
What are the key properties of (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-imino-N-pyridin-2-ylbutanamide?
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-imino-N-pyridin-2-ylbutanamide has a molecular weight of 309.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-imino-N-pyridin-2-ylbutanamide is sourced from PubChem (CID 145487171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).