N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-methylanilino)propanamide

C18H19N3O3 — CID 5056114

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-methylanilino)propanamide
SMILESCc1ccccc1NC(C)C(=O)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N3O3/c1-12-5-3-4-6-15(12)20-13(2)18(22)21-19-10-14-7-8-16-17(9-14)24-11-23-16/h3-10,13,20H,11H2,1-2H3,(H,21,22)
InChIKeyGFUWJDDRWFNFMC-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.67
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-methylanilino)propanamide

N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-methylanilino)propanamide (PubChem CID 5056114) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-methylanilino)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-methylanilino)propanamide
PubChem CID5056114
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-methylanilino)propanamide
SMILESCc1ccccc1NC(C)C(=O)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N3O3/c1-12-5-3-4-6-15(12)20-13(2)18(22)21-19-10-14-7-8-16-17(9-14)24-11-23-16/h3-10,13,20H,11H2,1-2H3,(H,21,22)
InChIKeyGFUWJDDRWFNFMC-UHFFFAOYSA-N
XLogP2.67
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
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-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide
CID 3110495
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 5396407
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylbutanamide
CID 3442120
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
2-(2-methylanilino)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]propanamide
CID 6178020
(2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(benzotriazol-1-yl)propanamide
CID 5397362
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide
CID 3678892
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-propan-2-yloxybenzamide
CID 6245447
(2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-[(2R)-1-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 98155518
(2R)-2-(2-methylanilino)-N-[(Z)-(6-methyl-2-pyridinyl)methylideneamino]propanamide
CID 5403196
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide
CID 39818839

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-methylanilino)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-methylanilino)propanamide (CID 5056114) is N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-methylanilino)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-methylanilino)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-methylanilino)propanamide is Cc1ccccc1NC(C)C(=O)NN=Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-methylanilino)propanamide?
The InChIKey is GFUWJDDRWFNFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-12-5-3-4-6-15(12)20-13(2)18(22)21-19-10-14-7-8-16-17(9-14)24-11-23-16/h3-10,13,20H,11H2,1-2H3,(H,21,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-methylanilino)propanamide?
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-methylanilino)propanamide has a molecular weight of 325.37 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-methylanilino)propanamide is sourced from PubChem (CID 5056114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).