N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide

C18H16ClN3O4 — CID 5187406

IUPACN-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NCC(=O)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClN3O4/c19-14-4-1-12(2-5-14)8-17(23)20-10-18(24)22-21-9-13-3-6-15-16(7-13)26-11-25-15/h1-7,9H,8,10-11H2,(H,20,23)(H,22,24)
InChIKeyTYLYXSJRTBZHAT-UHFFFAOYSA-N
MW373.80 g/mol
LogP1.88
Rot. Bonds6

About N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide

N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide (PubChem CID 5187406) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide
PubChem CID5187406
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC NameN-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NCC(=O)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClN3O4/c19-14-4-1-12(2-5-14)8-17(23)20-10-18(24)22-21-9-13-3-6-15-16(7-13)26-11-25-15/h1-7,9H,8,10-11H2,(H,20,23)(H,22,24)
InChIKeyTYLYXSJRTBZHAT-UHFFFAOYSA-N
XLogP1.88
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 51.88
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-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 3887522
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-chlorobenzamide
CID 4266940
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
N-[2-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4589331
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 5410750
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
4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate
CID 4178970
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2,4-dichlorophenyl)butanediamide
CID 5230716
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 6143206
2-(1,3-benzodioxol-5-yl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126273733
4-chloro-N-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6172797

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide?
The IUPAC name of N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide (CID 5187406) is N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide.
What is the SMILES notation for N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide?
The canonical SMILES for N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide is O=C(Cc1ccc(Cl)cc1)NCC(=O)NN=Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide?
The InChIKey is TYLYXSJRTBZHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c19-14-4-1-12(2-5-14)8-17(23)20-10-18(24)22-21-9-13-3-6-15-16(7-13)26-11-25-15/h1-7,9H,8,10-11H2,(H,20,23)(H,22,24).
What are the key properties of N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide?
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide has a molecular weight of 373.80 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 5187406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).