N-[(3,4-dimethoxyphenyl)methylideneamino]-4-[3-oxo-3-(2-oxohydrazinyl)prop-1-enyl]benzamide

C19H18N4O5 — CID 123708246

IUPACN-[(3,4-dimethoxyphenyl)methylideneamino]-4-[3-oxo-3-(2-oxohydrazinyl)prop-1-enyl]benzamide
SMILESCOc1ccc(C=NNC(=O)c2ccc(C=CC(=O)NN=O)cc2)cc1OC
InChIInChI=1S/C19H18N4O5/c1-27-16-9-5-14(11-17(16)28-2)12-20-22-19(25)15-7-3-13(4-8-15)6-10-18(24)21-23-26/h3-12H,1-2H3,(H,22,25)(H,21,24,26)
InChIKeyZXRZYIYDRTXLBV-UHFFFAOYSA-N
MW382.38 g/mol
LogP2.28
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methylideneamino]-4-[3-oxo-3-(2-oxohydrazinyl)prop-1-enyl]benzamide

N-[(3,4-dimethoxyphenyl)methylideneamino]-4-[3-oxo-3-(2-oxohydrazinyl)prop-1-enyl]benzamide (PubChem CID 123708246) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methylideneamino]-4-[3-oxo-3-(2-oxohydrazinyl)prop-1-enyl]benzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methylideneamino]-4-[3-oxo-3-(2-oxohydrazinyl)prop-1-enyl]benzamide
PubChem CID123708246
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC NameN-[(3,4-dimethoxyphenyl)methylideneamino]-4-[3-oxo-3-(2-oxohydrazinyl)prop-1-enyl]benzamide
SMILESCOc1ccc(C=NNC(=O)c2ccc(C=CC(=O)NN=O)cc2)cc1OC
InChIInChI=1S/C19H18N4O5/c1-27-16-9-5-14(11-17(16)28-2)12-20-22-19(25)15-7-3-13(4-8-15)6-10-18(24)21-23-26/h3-12H,1-2H3,(H,22,25)(H,21,24,26)
InChIKeyZXRZYIYDRTXLBV-UHFFFAOYSA-N
XLogP2.28
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 5064739
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 689512
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide
CID 86809500
(E)-N-[(E)-(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 46501798
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 4293152
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 3278536
N-[(E)-[3-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 46804116
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126324627
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658847
N-[4-[[(Z)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 6435606
N-[(E)-(4-tert-butylphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 6906719

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methylideneamino]-4-[3-oxo-3-(2-oxohydrazinyl)prop-1-enyl]benzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methylideneamino]-4-[3-oxo-3-(2-oxohydrazinyl)prop-1-enyl]benzamide (CID 123708246) is N-[(3,4-dimethoxyphenyl)methylideneamino]-4-[3-oxo-3-(2-oxohydrazinyl)prop-1-enyl]benzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methylideneamino]-4-[3-oxo-3-(2-oxohydrazinyl)prop-1-enyl]benzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methylideneamino]-4-[3-oxo-3-(2-oxohydrazinyl)prop-1-enyl]benzamide is COc1ccc(C=NNC(=O)c2ccc(C=CC(=O)NN=O)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methylideneamino]-4-[3-oxo-3-(2-oxohydrazinyl)prop-1-enyl]benzamide?
The InChIKey is ZXRZYIYDRTXLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5/c1-27-16-9-5-14(11-17(16)28-2)12-20-22-19(25)15-7-3-13(4-8-15)6-10-18(24)21-23-26/h3-12H,1-2H3,(H,22,25)(H,21,24,26).
What are the key properties of N-[(3,4-dimethoxyphenyl)methylideneamino]-4-[3-oxo-3-(2-oxohydrazinyl)prop-1-enyl]benzamide?
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-[3-oxo-3-(2-oxohydrazinyl)prop-1-enyl]benzamide has a molecular weight of 382.38 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methylideneamino]-4-[3-oxo-3-(2-oxohydrazinyl)prop-1-enyl]benzamide is sourced from PubChem (CID 123708246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).