N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide

C17H14ClN3O4 — CID 20831612

IUPACN-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
SMILESNNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl
InChIInChI=1S/C17H14ClN3O4/c18-12-4-2-1-3-11(12)16(22)20-13(17(23)21-19)7-10-5-6-14-15(8-10)25-9-24-14/h1-8H,9,19H2,(H,20,22)(H,21,23)/b13-7+
InChIKeyDMFBUCAYIKKGJT-NTUHNPAUSA-N
MW359.77 g/mol
LogP1.83
Rot. Bonds4

About N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide

N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide (PubChem CID 20831612) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
PubChem CID20831612
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC NameN-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
SMILESNNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl
InChIInChI=1S/C17H14ClN3O4/c18-12-4-2-1-3-11(12)16(22)20-13(17(23)21-19)7-10-5-6-14-15(8-10)25-9-24-14/h1-8H,9,19H2,(H,20,22)(H,21,23)/b13-7+
InChIKeyDMFBUCAYIKKGJT-NTUHNPAUSA-N
XLogP1.83
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270412
3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate
CID 7258827
3-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270780
ethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate
CID 2270793
N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 3741390
N-[1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3844545
(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid
CID 2187684
2-chloro-N-[1-[4-(diethylamino)phenyl]-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 2882184
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 5293614
(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoate
CID 2187683
N-[1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-2-bromobenzamide
CID 6617678
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]-2,4-dichlorobenzamide
CID 45068955

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide (CID 20831612) is N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide is NNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl.
What is the InChIKey of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
The InChIKey is DMFBUCAYIKKGJT-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H14ClN3O4/c18-12-4-2-1-3-11(12)16(22)20-13(17(23)21-19)7-10-5-6-14-15(8-10)25-9-24-14/h1-8H,9,19H2,(H,20,22)(H,21,23)/b13-7+.
What are the key properties of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide has a molecular weight of 359.77 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 20831612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).