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

C24H26ClN3O5 — CID 126009525

IUPACethyl N-[(1R)-3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
SMILESC#CCOc1c(Cl)cc(/C=N\NC(=O)C[C@@H](NC(=O)OCC)c2ccccc2)cc1OCC
InChIInChI=1S/C24H26ClN3O5/c1-4-12-33-23-19(25)13-17(14-21(23)31-5-2)16-26-28-22(29)15-20(27-24(30)32-6-3)18-10-8-7-9-11-18/h1,7-11,13-14,16,20H,5-6,12,15H2,2-3H3,(H,27,30)(H,28,29)/b26-16-/t20-/m1/s1
InChIKeyQDGKOXKHIVHLQP-WWAUWJAYSA-N
MW471.94 g/mol
LogP4.08
Rot. Bonds11

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

ethyl N-[(1R)-3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate (PubChem CID 126009525) has the molecular formula C24H26ClN3O5 and a molecular weight of 471.94 g/mol. Its IUPAC name is ethyl N-[(1R)-3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1R)-3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
PubChem CID126009525
Molecular FormulaC24H26ClN3O5
Molecular Weight471.94 g/mol
Exact Mass471.16
IUPAC Nameethyl N-[(1R)-3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
SMILESC#CCOc1c(Cl)cc(/C=N\NC(=O)C[C@@H](NC(=O)OCC)c2ccccc2)cc1OCC
InChIInChI=1S/C24H26ClN3O5/c1-4-12-33-23-19(25)13-17(14-21(23)31-5-2)16-26-28-22(29)15-20(27-24(30)32-6-3)18-10-8-7-9-11-18/h1,7-11,13-14,16,20H,5-6,12,15H2,2-3H3,(H,27,30)(H,28,29)/b26-16-/t20-/m1/s1
InChIKeyQDGKOXKHIVHLQP-WWAUWJAYSA-N
XLogP4.08
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
CID 3553064
N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 4026318
ethyl N-[(1R)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137121246
ethyl N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127495
2-[2-bromo-4-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126010842
N-[1-[2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3915557
(NZ)-N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 124581265
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19059999
(3R)-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126005845
N'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8900767
2-[3-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 126008937
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169499

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1R)-3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of ethyl N-[(1R)-3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate (CID 126009525) is ethyl N-[(1R)-3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for ethyl N-[(1R)-3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for ethyl N-[(1R)-3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate is C#CCOc1c(Cl)cc(/C=N\NC(=O)C[C@@H](NC(=O)OCC)c2ccccc2)cc1OCC.
What is the InChIKey of ethyl N-[(1R)-3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is QDGKOXKHIVHLQP-WWAUWJAYSA-N. The full InChI is InChI=1S/C24H26ClN3O5/c1-4-12-33-23-19(25)13-17(14-21(23)31-5-2)16-26-28-22(29)15-20(27-24(30)32-6-3)18-10-8-7-9-11-18/h1,7-11,13-14,16,20H,5-6,12,15H2,2-3H3,(H,27,30)(H,28,29)/b26-16-/t20-/m1/s1.
What are the key properties of ethyl N-[(1R)-3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
ethyl N-[(1R)-3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 471.94 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1R)-3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 126009525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).