ethyl N-[(1R)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate

C24H29N3O5 — CID 137121246

IUPACethyl N-[(1R)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
SMILESC=CCc1cc(/C=N\NC(=O)C[C@@H](NC(=O)OCC)c2ccccc2)cc(OCC)c1O
InChIInChI=1S/C24H29N3O5/c1-4-10-19-13-17(14-21(23(19)29)31-5-2)16-25-27-22(28)15-20(26-24(30)32-6-3)18-11-8-7-9-12-18/h4,7-9,11-14,16,20,29H,1,5-6,10,15H2,2-3H3,(H,26,30)(H,27,28)/b25-16-/t20-/m1/s1
InChIKeyUCVLMXYGICDUJP-WYRWUVFZSA-N
MW439.51 g/mol
LogP3.85
Rot. Bonds11

About ethyl N-[(1R)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate

ethyl N-[(1R)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate (PubChem CID 137121246) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is ethyl N-[(1R)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1R)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
PubChem CID137121246
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Nameethyl N-[(1R)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
SMILESC=CCc1cc(/C=N\NC(=O)C[C@@H](NC(=O)OCC)c2ccccc2)cc(OCC)c1O
InChIInChI=1S/C24H29N3O5/c1-4-10-19-13-17(14-21(23(19)29)31-5-2)16-25-27-22(28)15-20(26-24(30)32-6-3)18-11-8-7-9-12-18/h4,7-9,11-14,16,20,29H,1,5-6,10,15H2,2-3H3,(H,26,30)(H,27,28)/b25-16-/t20-/m1/s1
InChIKeyUCVLMXYGICDUJP-WYRWUVFZSA-N
XLogP3.85
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

ethyl N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127495
ethyl N-[(1R)-3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 126009525
N-[(1S)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 137120742
N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 136744825
N-[1-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3385169
1-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3885276
2-[3-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 126008937
N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 4675458
2-[2-bromo-4-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126010842
N-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 137072052
N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 3994693
ethyl N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137022600

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1R)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of ethyl N-[(1R)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate (CID 137121246) is ethyl N-[(1R)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for ethyl N-[(1R)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for ethyl N-[(1R)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate is C=CCc1cc(/C=N\NC(=O)C[C@@H](NC(=O)OCC)c2ccccc2)cc(OCC)c1O.
What is the InChIKey of ethyl N-[(1R)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is UCVLMXYGICDUJP-WYRWUVFZSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-4-10-19-13-17(14-21(23(19)29)31-5-2)16-25-27-22(28)15-20(26-24(30)32-6-3)18-11-8-7-9-12-18/h4,7-9,11-14,16,20,29H,1,5-6,10,15H2,2-3H3,(H,26,30)(H,27,28)/b25-16-/t20-/m1/s1.
What are the key properties of ethyl N-[(1R)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
ethyl N-[(1R)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 439.51 g/mol, XLogP of 3.85, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1R)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 137121246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).