ethyl N-[(2R)-1-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate

C21H24BrN3O5 — CID 137152069

IUPACethyl N-[(2R)-1-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](Cc1ccccc1)C(=O)N/N=C\c1cc(Br)c(O)c(OCC)c1
InChIInChI=1S/C21H24BrN3O5/c1-3-29-18-12-15(10-16(22)19(18)26)13-23-25-20(27)17(24-21(28)30-4-2)11-14-8-6-5-7-9-14/h5-10,12-13,17,26H,3-4,11H2,1-2H3,(H,24,28)(H,25,27)/b23-13-/t17-/m1/s1
InChIKeyXPYDVFJJPLYSEB-SUVVMJBMSA-N
MW478.34 g/mol
LogP3.36
Rot. Bonds9

About ethyl N-[(2R)-1-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate

ethyl N-[(2R)-1-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 137152069) has the molecular formula C21H24BrN3O5 and a molecular weight of 478.34 g/mol. Its IUPAC name is ethyl N-[(2R)-1-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2R)-1-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID137152069
Molecular FormulaC21H24BrN3O5
Molecular Weight478.34 g/mol
Exact Mass477.09
IUPAC Nameethyl N-[(2R)-1-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](Cc1ccccc1)C(=O)N/N=C\c1cc(Br)c(O)c(OCC)c1
InChIInChI=1S/C21H24BrN3O5/c1-3-29-18-12-15(10-16(22)19(18)26)13-23-25-20(27)17(24-21(28)30-4-2)11-14-8-6-5-7-9-14/h5-10,12-13,17,26H,3-4,11H2,1-2H3,(H,24,28)(H,25,27)/b23-13-/t17-/m1/s1
InChIKeyXPYDVFJJPLYSEB-SUVVMJBMSA-N
XLogP3.36
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 53.36
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
CID 137120800
benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 137120943
(2S)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-2-phenylpropanamide
CID 136835337
2-bromo-N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 135683663
ethyl 2-[2-bromo-4-[(Z)-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126004827
methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 135852617
[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea
CID 135851177
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]furan-2-carboxamide
CID 137035489
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135433204
(2R)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide
CID 137051493
ethyl N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127495
N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 135716613

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2R)-1-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2R)-1-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 137152069) is ethyl N-[(2R)-1-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2R)-1-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2R)-1-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate is CCOC(=O)N[C@H](Cc1ccccc1)C(=O)N/N=C\c1cc(Br)c(O)c(OCC)c1.
What is the InChIKey of ethyl N-[(2R)-1-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is XPYDVFJJPLYSEB-SUVVMJBMSA-N. The full InChI is InChI=1S/C21H24BrN3O5/c1-3-29-18-12-15(10-16(22)19(18)26)13-23-25-20(27)17(24-21(28)30-4-2)11-14-8-6-5-7-9-14/h5-10,12-13,17,26H,3-4,11H2,1-2H3,(H,24,28)(H,25,27)/b23-13-/t17-/m1/s1.
What are the key properties of ethyl N-[(2R)-1-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate?
ethyl N-[(2R)-1-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 478.34 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2R)-1-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 137152069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).