N-[(1S)-3-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide

C22H27N3O5 — CID 9343396

IUPACN-[(1S)-3-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide
SMILESCCOc1ccc(O[C@@H](C)C(=O)NNC(=O)C[C@H](NC(C)=O)c2ccccc2)cc1
InChIInChI=1S/C22H27N3O5/c1-4-29-18-10-12-19(13-11-18)30-15(2)22(28)25-24-21(27)14-20(23-16(3)26)17-8-6-5-7-9-17/h5-13,15,20H,4,14H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)/t15-,20-/m0/s1
InChIKeyIVLAULXYGPLORK-YWZLYKJASA-N
MW413.47 g/mol
LogP2.27
Rot. Bonds9

About N-[(1S)-3-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide

N-[(1S)-3-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide (PubChem CID 9343396) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[(1S)-3-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-3-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide
PubChem CID9343396
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC NameN-[(1S)-3-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide
SMILESCCOc1ccc(O[C@@H](C)C(=O)NNC(=O)C[C@H](NC(C)=O)c2ccccc2)cc1
InChIInChI=1S/C22H27N3O5/c1-4-29-18-10-12-19(13-11-18)30-15(2)22(28)25-24-21(27)14-20(23-16(3)26)17-8-6-5-7-9-17/h5-13,15,20H,4,14H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)/t15-,20-/m0/s1
InChIKeyIVLAULXYGPLORK-YWZLYKJASA-N
XLogP2.27
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-3-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide
CID 9367485
N'-[2-(4-ethoxyphenoxy)propanoyl]-2-phenoxypropanehydrazide
CID 42908805
N-[3-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide
CID 24982102
N-[3-oxo-1-phenyl-3-[2-(4-propan-2-yloxybenzoyl)hydrazinyl]propyl]acetamide
CID 4791195
N'-[2-(4-ethoxyphenoxy)propanoyl]-4-phenoxybutanehydrazide
CID 43003788
(3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid
CID 686146
(2R)-2-(4-ethoxyphenoxy)-N'-[2-(2-methylphenyl)acetyl]propanehydrazide
CID 8573981
2-(4-ethoxyphenoxy)-N'-[2-(2-methylphenyl)acetyl]propanehydrazide
CID 78727477
(2S)-2-(4-ethoxyphenoxy)-N'-(2-naphthalen-1-ylacetyl)propanehydrazide
CID 8960553
N-[(1R)-3-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide
CID 7999402
N'-(2-ethoxyacetyl)-2-phenoxypropanehydrazide
CID 17140894
2-phenoxy-N'-[2-(4-propan-2-ylphenoxy)acetyl]propanehydrazide
CID 4940013

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide?
The IUPAC name of N-[(1S)-3-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide (CID 9343396) is N-[(1S)-3-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide.
What is the SMILES notation for N-[(1S)-3-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide?
The canonical SMILES for N-[(1S)-3-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide is CCOc1ccc(O[C@@H](C)C(=O)NNC(=O)C[C@H](NC(C)=O)c2ccccc2)cc1.
What is the InChIKey of N-[(1S)-3-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide?
The InChIKey is IVLAULXYGPLORK-YWZLYKJASA-N. The full InChI is InChI=1S/C22H27N3O5/c1-4-29-18-10-12-19(13-11-18)30-15(2)22(28)25-24-21(27)14-20(23-16(3)26)17-8-6-5-7-9-17/h5-13,15,20H,4,14H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)/t15-,20-/m0/s1.
What are the key properties of N-[(1S)-3-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide?
N-[(1S)-3-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide has a molecular weight of 413.47 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide is sourced from PubChem (CID 9343396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).