ethyl N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate

C20H22BrN3O5 — CID 137022600

IUPACethyl N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
SMILESCCOC(=O)N[C@H](CC(=O)N/N=C\c1cc(Br)cc(OC)c1O)c1ccccc1
InChIInChI=1S/C20H22BrN3O5/c1-3-29-20(27)23-16(13-7-5-4-6-8-13)11-18(25)24-22-12-14-9-15(21)10-17(28-2)19(14)26/h4-10,12,16,26H,3,11H2,1-2H3,(H,23,27)(H,24,25)/b22-12-/t16-/m1/s1
InChIKeyYFXXYEJQNZPEHW-YSUUHWHMSA-N
MW464.32 g/mol
LogP3.49
Rot. Bonds8

About ethyl N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate

ethyl N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate (PubChem CID 137022600) has the molecular formula C20H22BrN3O5 and a molecular weight of 464.32 g/mol. Its IUPAC name is ethyl N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
PubChem CID137022600
Molecular FormulaC20H22BrN3O5
Molecular Weight464.32 g/mol
Exact Mass463.07
IUPAC Nameethyl N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
SMILESCCOC(=O)N[C@H](CC(=O)N/N=C\c1cc(Br)cc(OC)c1O)c1ccccc1
InChIInChI=1S/C20H22BrN3O5/c1-3-29-20(27)23-16(13-7-5-4-6-8-13)11-18(25)24-22-12-14-9-15(21)10-17(28-2)19(14)26/h4-10,12,16,26H,3,11H2,1-2H3,(H,23,27)(H,24,25)/b22-12-/t16-/m1/s1
InChIKeyYFXXYEJQNZPEHW-YSUUHWHMSA-N
XLogP3.49
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 137120747
ethyl N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127338
ethyl N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127495
N-[(1S)-3-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 137127342
2-[2-bromo-4-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126010842
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135884089
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136912832
ethyl N-[(1R)-3-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127460
ethyl N-[(1R)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137121246
N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 137127548
(3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 137127509
2-amino-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136926350

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of ethyl N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate (CID 137022600) is ethyl N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for ethyl N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for ethyl N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate is CCOC(=O)N[C@H](CC(=O)N/N=C\c1cc(Br)cc(OC)c1O)c1ccccc1.
What is the InChIKey of ethyl N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is YFXXYEJQNZPEHW-YSUUHWHMSA-N. The full InChI is InChI=1S/C20H22BrN3O5/c1-3-29-20(27)23-16(13-7-5-4-6-8-13)11-18(25)24-22-12-14-9-15(21)10-17(28-2)19(14)26/h4-10,12,16,26H,3,11H2,1-2H3,(H,23,27)(H,24,25)/b22-12-/t16-/m1/s1.
What are the key properties of ethyl N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
ethyl N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 464.32 g/mol, XLogP of 3.49, 8 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-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 137022600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).