N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide

C23H18N4O4 — CID 43926686

IUPACN-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
SMILESO=C(N/N=C/c1ccncc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C23H18N4O4/c28-22(18-4-2-1-3-5-18)26-19(12-17-6-7-20-21(13-17)31-15-30-20)23(29)27-25-14-16-8-10-24-11-9-16/h1-14H,15H2,(H,26,28)(H,27,29)/b19-12+,25-14+
InChIKeyTVHZYTANGTWOEH-RQDKJQQVSA-N
MW414.42 g/mol
LogP2.73
Rot. Bonds6

About N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide

N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide (PubChem CID 43926686) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
PubChem CID43926686
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC NameN-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
SMILESO=C(N/N=C/c1ccncc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C23H18N4O4/c28-22(18-4-2-1-3-5-18)26-19(12-17-6-7-20-21(13-17)31-15-30-20)23(29)27-25-14-16-8-10-24-11-9-16/h1-14H,15H2,(H,26,28)(H,27,29)/b19-12+,25-14+
InChIKeyTVHZYTANGTWOEH-RQDKJQQVSA-N
XLogP2.73
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[1-(1,3-benzodioxol-5-yl)-3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3886737
4-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-nitrophenolate
CID 7030641
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(2-bromo-5-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 26953187
N-[(E)-3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 9499561
[4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 98155756
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[2-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129437597
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5337499
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129437596
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 43926689
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135648579
2-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7029447
2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5347088

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide (CID 43926686) is N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide is O=C(N/N=C/c1ccncc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide?
The InChIKey is TVHZYTANGTWOEH-RQDKJQQVSA-N. The full InChI is InChI=1S/C23H18N4O4/c28-22(18-4-2-1-3-5-18)26-19(12-17-6-7-20-21(13-17)31-15-30-20)23(29)27-25-14-16-8-10-24-11-9-16/h1-14H,15H2,(H,26,28)(H,27,29)/b19-12+,25-14+.
What are the key properties of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide?
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide has a molecular weight of 414.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 43926686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).