ethyl N-[(1R)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate

C27H28N4O5 — CID 126011213

IUPACethyl N-[(1R)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
SMILESCCOC(=O)N[C@H](CC(=O)N/N=C\c1ccc(OCC(=O)Nc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C27H28N4O5/c1-2-35-27(34)30-24(21-9-5-3-6-10-21)17-25(32)31-28-18-20-13-15-23(16-14-20)36-19-26(33)29-22-11-7-4-8-12-22/h3-16,18,24H,2,17,19H2,1H3,(H,29,33)(H,30,34)(H,31,32)/b28-18-/t24-/m1/s1
InChIKeyXSLGBMNLHOXECV-IVRBHCBNSA-N
MW488.54 g/mol
LogP4.03
Rot. Bonds11

About ethyl N-[(1R)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate

ethyl N-[(1R)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate (PubChem CID 126011213) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is ethyl N-[(1R)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1R)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
PubChem CID126011213
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Nameethyl N-[(1R)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
SMILESCCOC(=O)N[C@H](CC(=O)N/N=C\c1ccc(OCC(=O)Nc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C27H28N4O5/c1-2-35-27(34)30-24(21-9-5-3-6-10-21)17-25(32)31-28-18-20-13-15-23(16-14-20)36-19-26(33)29-22-11-7-4-8-12-22/h3-16,18,24H,2,17,19H2,1H3,(H,29,33)(H,30,34)(H,31,32)/b28-18-/t24-/m1/s1
InChIKeyXSLGBMNLHOXECV-IVRBHCBNSA-N
XLogP4.03
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.03
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[3-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 126008937
N-[(E)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-2,2-diphenylacetamide
CID 94833111
ethyl N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127495
2-[4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 5429334
N-[(E)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-2-methylpropanamide
CID 94833201
N-[(1S)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 126010436
ethyl N-[(1S)-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 126007169
ethyl N-[(1S)-3-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127339
N-[(E)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-2-[[2-(2-methylphenoxy)acetyl]amino]propanamide
CID 11838881
N-[[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-2-hydroxybenzamide
CID 1105534
N-(4-fluorophenyl)-2-[4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]acetamide
CID 6091071
N-(2-methoxyphenyl)-2-[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
CID 38052244

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1R)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of ethyl N-[(1R)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate (CID 126011213) is ethyl N-[(1R)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for ethyl N-[(1R)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for ethyl N-[(1R)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate is CCOC(=O)N[C@H](CC(=O)N/N=C\c1ccc(OCC(=O)Nc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of ethyl N-[(1R)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is XSLGBMNLHOXECV-IVRBHCBNSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-2-35-27(34)30-24(21-9-5-3-6-10-21)17-25(32)31-28-18-20-13-15-23(16-14-20)36-19-26(33)29-22-11-7-4-8-12-22/h3-16,18,24H,2,17,19H2,1H3,(H,29,33)(H,30,34)(H,31,32)/b28-18-/t24-/m1/s1.
What are the key properties of ethyl N-[(1R)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
ethyl N-[(1R)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 488.54 g/mol, XLogP of 4.03, 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-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 126011213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).