N-[(E)-3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C28H28N4O4 — CID 9499561

IUPACN-[(E)-3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCN(CC)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C\c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H28N4O4/c1-3-32(4-2)23-13-10-20(11-14-23)16-24(30-27(33)22-8-6-5-7-9-22)28(34)31-29-18-21-12-15-25-26(17-21)36-19-35-25/h5-18H,3-4,19H2,1-2H3,(H,30,33)(H,31,34)/b24-16+,29-18-
InChIKeyGWRZWKXVLLMQDL-NKTRIIOWSA-N
MW484.56 g/mol
LogP4.18
Rot. Bonds9

About N-[(E)-3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 9499561) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[(E)-3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID9499561
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC NameN-[(E)-3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCN(CC)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C\c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H28N4O4/c1-3-32(4-2)23-13-10-20(11-14-23)16-24(30-27(33)22-8-6-5-7-9-22)28(34)31-29-18-21-12-15-25-26(17-21)36-19-35-25/h5-18H,3-4,19H2,1-2H3,(H,30,33)(H,31,34)/b24-16+,29-18-
InChIKeyGWRZWKXVLLMQDL-NKTRIIOWSA-N
XLogP4.18
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 43926686
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-[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
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135852265
4-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-nitrophenolate
CID 7030641
N-[1-(1,3-benzodioxol-5-yl)-3-[2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2867392
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2Z)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide
CID 51713584
N-[3-[2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5205569
[4-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 6295805
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)-3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 9499561) is N-[(E)-3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CCN(CC)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C\c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[(E)-3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is GWRZWKXVLLMQDL-NKTRIIOWSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-3-32(4-2)23-13-10-20(11-14-23)16-24(30-27(33)22-8-6-5-7-9-22)28(34)31-29-18-21-12-15-25-26(17-21)36-19-35-25/h5-18H,3-4,19H2,1-2H3,(H,30,33)(H,31,34)/b24-16+,29-18-.
What are the key properties of N-[(E)-3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 484.56 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 9499561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).