N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-iodo-2-methylanilino)acetamide

C17H16IN3O3 — CID 3403757

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-iodo-2-methylanilino)acetamide
SMILESCc1cc(I)ccc1NCC(=O)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16IN3O3/c1-11-6-13(18)3-4-14(11)19-9-17(22)21-20-8-12-2-5-15-16(7-12)24-10-23-15/h2-8,19H,9-10H2,1H3,(H,21,22)
InChIKeyBGLSCUFXLSDCKQ-UHFFFAOYSA-N
MW437.24 g/mol
LogP2.89
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-iodo-2-methylanilino)acetamide

N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-iodo-2-methylanilino)acetamide (PubChem CID 3403757) has the molecular formula C17H16IN3O3 and a molecular weight of 437.24 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-iodo-2-methylanilino)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-iodo-2-methylanilino)acetamide
PubChem CID3403757
Molecular FormulaC17H16IN3O3
Molecular Weight437.24 g/mol
Exact Mass437.02
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-iodo-2-methylanilino)acetamide
SMILESCc1cc(I)ccc1NCC(=O)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16IN3O3/c1-11-6-13(18)3-4-14(11)19-9-17(22)21-20-8-12-2-5-15-16(7-12)24-10-23-15/h2-8,19H,9-10H2,1H3,(H,21,22)
InChIKeyBGLSCUFXLSDCKQ-UHFFFAOYSA-N
XLogP2.89
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.24
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(4-iodo-2-methylanilino)acetamide
CID 6157442
N-[(2-chlorophenyl)methylideneamino]-2-(4-iodo-2-methylanilino)acetamide
CID 3930729
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-(4-iodo-2-methylanilino)acetamide
CID 3632618
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide
CID 3988496
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 4096531
N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
CID 3845709
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 5396407
2-anilino-N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]acetamide
CID 6904248
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide
CID 39818839
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide
CID 5187406
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 6898858

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-iodo-2-methylanilino)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-iodo-2-methylanilino)acetamide (CID 3403757) is N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-iodo-2-methylanilino)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-iodo-2-methylanilino)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-iodo-2-methylanilino)acetamide is Cc1cc(I)ccc1NCC(=O)NN=Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-iodo-2-methylanilino)acetamide?
The InChIKey is BGLSCUFXLSDCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN3O3/c1-11-6-13(18)3-4-14(11)19-9-17(22)21-20-8-12-2-5-15-16(7-12)24-10-23-15/h2-8,19H,9-10H2,1H3,(H,21,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-iodo-2-methylanilino)acetamide?
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-iodo-2-methylanilino)acetamide has a molecular weight of 437.24 g/mol, XLogP of 2.89, 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-(4-iodo-2-methylanilino)acetamide is sourced from PubChem (CID 3403757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).