N-[1-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C24H29N3O4 — CID 3385169

IUPACN-[1-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESC=CCc1cc(C=NNC(=O)C(NC(=O)c2ccccc2)C(C)C)cc(OCC)c1O
InChIInChI=1S/C24H29N3O4/c1-5-10-19-13-17(14-20(22(19)28)31-6-2)15-25-27-24(30)21(16(3)4)26-23(29)18-11-8-7-9-12-18/h5,7-9,11-16,21,28H,1,6,10H2,2-4H3,(H,26,29)(H,27,30)
InChIKeyBRABXIZXKMDIQP-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.42
Rot. Bonds10

About N-[1-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

N-[1-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 3385169) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is N-[1-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID3385169
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC NameN-[1-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESC=CCc1cc(C=NNC(=O)C(NC(=O)c2ccccc2)C(C)C)cc(OCC)c1O
InChIInChI=1S/C24H29N3O4/c1-5-10-19-13-17(14-20(22(19)28)31-6-2)15-25-27-24(30)21(16(3)4)26-23(29)18-11-8-7-9-12-18/h5,7-9,11-16,21,28H,1,6,10H2,2-4H3,(H,26,29)(H,27,30)
InChIKeyBRABXIZXKMDIQP-UHFFFAOYSA-N
XLogP3.42
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3300022
4-fluoro-N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 135715682
N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 135716613
methyl 2-[4-[[(2-benzamido-3-methylbutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 4314853
N-[1-[2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3283419
N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 135683441
N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3500177
1-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3885276
ethyl N-[(1R)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137121246
N-[1-[(2E)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 135614955
4-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3881547
N-[(2S)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 129360194

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[1-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 3385169) is N-[1-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[1-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[1-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is C=CCc1cc(C=NNC(=O)C(NC(=O)c2ccccc2)C(C)C)cc(OCC)c1O.
What is the InChIKey of N-[1-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is BRABXIZXKMDIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-5-10-19-13-17(14-20(22(19)28)31-6-2)15-25-27-24(30)21(16(3)4)26-23(29)18-11-8-7-9-12-18/h5,7-9,11-16,21,28H,1,6,10H2,2-4H3,(H,26,29)(H,27,30).
What are the key properties of N-[1-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
N-[1-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 423.51 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 3385169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).