N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide

C18H16ClN3O5 — CID 4789099

IUPACN-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide
SMILESO=C(CCNC(=O)c1ccc(Cl)cc1)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClN3O5/c19-13-4-1-11(2-5-13)17(24)20-8-7-16(23)21-22-18(25)12-3-6-14-15(9-12)27-10-26-14/h1-6,9H,7-8,10H2,(H,20,24)(H,21,23)(H,22,25)
InChIKeyMCTBYNSJZBRPCF-UHFFFAOYSA-N
MW389.80 g/mol
LogP1.65
Rot. Bonds5

About N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide

N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide (PubChem CID 4789099) has the molecular formula C18H16ClN3O5 and a molecular weight of 389.80 g/mol. Its IUPAC name is N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide
PubChem CID4789099
Molecular FormulaC18H16ClN3O5
Molecular Weight389.80 g/mol
Exact Mass389.08
IUPAC NameN-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide
SMILESO=C(CCNC(=O)c1ccc(Cl)cc1)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClN3O5/c19-13-4-1-11(2-5-13)17(24)20-8-7-16(23)21-22-18(25)12-3-6-14-15(9-12)27-10-26-14/h1-6,9H,7-8,10H2,(H,20,24)(H,21,23)(H,22,25)
InChIKeyMCTBYNSJZBRPCF-UHFFFAOYSA-N
XLogP1.65
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutyl]benzamide
CID 39761126
N'-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 31727289
N-(3-amino-3-oxopropyl)-1,3-benzodioxole-5-carboxamide
CID 82083552
4-chloro-N-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]benzamide
CID 4795367
N-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide
CID 4106105
N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-oxopropyl]-4-chlorobenzamide
CID 17397418
N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542975
N-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 138041836
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-chlorobenzamide
CID 18159580
N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 8624241
N-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 2678141

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide?
The IUPAC name of N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide (CID 4789099) is N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide.
What is the SMILES notation for N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide?
The canonical SMILES for N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide is O=C(CCNC(=O)c1ccc(Cl)cc1)NNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide?
The InChIKey is MCTBYNSJZBRPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5/c19-13-4-1-11(2-5-13)17(24)20-8-7-16(23)21-22-18(25)12-3-6-14-15(9-12)27-10-26-14/h1-6,9H,7-8,10H2,(H,20,24)(H,21,23)(H,22,25).
What are the key properties of N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide?
N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide has a molecular weight of 389.80 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide is sourced from PubChem (CID 4789099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).