3-[2-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]hydrazinyl]-N-[(2-methoxyphenyl)methyl]but-3-enamide

C22H26N4O5 — CID 4206125

IUPAC3-[2-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]hydrazinyl]-N-[(2-methoxyphenyl)methyl]but-3-enamide
SMILESC=C(CC(=O)NCc1ccccc1OC)NNC(=O)C(=O)Nc1cc(C)ccc1OC
InChIInChI=1S/C22H26N4O5/c1-14-9-10-19(31-4)17(11-14)24-21(28)22(29)26-25-15(2)12-20(27)23-13-16-7-5-6-8-18(16)30-3/h5-11,25H,2,12-13H2,1,3-4H3,(H,23,27)(H,24,28)(H,26,29)
InChIKeyUMCYZKFEGIZMRR-UHFFFAOYSA-N
MW426.47 g/mol
LogP1.79
Rot. Bonds9

About 3-[2-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]hydrazinyl]-N-[(2-methoxyphenyl)methyl]but-3-enamide

3-[2-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]hydrazinyl]-N-[(2-methoxyphenyl)methyl]but-3-enamide (PubChem CID 4206125) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[2-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]hydrazinyl]-N-[(2-methoxyphenyl)methyl]but-3-enamide.

Molecular Properties

Compound Name3-[2-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]hydrazinyl]-N-[(2-methoxyphenyl)methyl]but-3-enamide
PubChem CID4206125
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name3-[2-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]hydrazinyl]-N-[(2-methoxyphenyl)methyl]but-3-enamide
SMILESC=C(CC(=O)NCc1ccccc1OC)NNC(=O)C(=O)Nc1cc(C)ccc1OC
InChIInChI=1S/C22H26N4O5/c1-14-9-10-19(31-4)17(11-14)24-21(28)22(29)26-25-15(2)12-20(27)23-13-16-7-5-6-8-18(16)30-3/h5-11,25H,2,12-13H2,1,3-4H3,(H,23,27)(H,24,28)(H,26,29)
InChIKeyUMCYZKFEGIZMRR-UHFFFAOYSA-N
XLogP1.79
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-bromo-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]oxamide
CID 108531639
3-(2,5-dimethylanilino)-N-[(2-methoxyphenyl)methyl]propanamide
CID 109022003
N'-[(2-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propanediamide
CID 108945706
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108858352
1-[(2-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)urea
CID 970798
1-(2-amino-5-methylphenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 108897439
N'-(2,5-dimethylphenyl)-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 7541746
N-(2-methoxyethyl)-N'-(2-methoxy-5-methylphenyl)oxamide
CID 2876194
2-(2-methoxy-5-methylphenyl)-N-[(2-methylphenyl)methyl]acetamide
CID 9184395
N'-[(Z)-[4-[(2-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(2-methylphenyl)oxamide
CID 7241523
N'-[[4-[(2-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(2-methylphenyl)oxamide
CID 78464347
1-(2-methoxy-5-methylphenyl)-3-[(2-phenylacetyl)amino]urea
CID 4516972

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]hydrazinyl]-N-[(2-methoxyphenyl)methyl]but-3-enamide?
The IUPAC name of 3-[2-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]hydrazinyl]-N-[(2-methoxyphenyl)methyl]but-3-enamide (CID 4206125) is 3-[2-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]hydrazinyl]-N-[(2-methoxyphenyl)methyl]but-3-enamide.
What is the SMILES notation for 3-[2-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]hydrazinyl]-N-[(2-methoxyphenyl)methyl]but-3-enamide?
The canonical SMILES for 3-[2-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]hydrazinyl]-N-[(2-methoxyphenyl)methyl]but-3-enamide is C=C(CC(=O)NCc1ccccc1OC)NNC(=O)C(=O)Nc1cc(C)ccc1OC.
What is the InChIKey of 3-[2-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]hydrazinyl]-N-[(2-methoxyphenyl)methyl]but-3-enamide?
The InChIKey is UMCYZKFEGIZMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-14-9-10-19(31-4)17(11-14)24-21(28)22(29)26-25-15(2)12-20(27)23-13-16-7-5-6-8-18(16)30-3/h5-11,25H,2,12-13H2,1,3-4H3,(H,23,27)(H,24,28)(H,26,29).
What are the key properties of 3-[2-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]hydrazinyl]-N-[(2-methoxyphenyl)methyl]but-3-enamide?
3-[2-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]hydrazinyl]-N-[(2-methoxyphenyl)methyl]but-3-enamide has a molecular weight of 426.47 g/mol, XLogP of 1.79, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]hydrazinyl]-N-[(2-methoxyphenyl)methyl]but-3-enamide is sourced from PubChem (CID 4206125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).