N-[(2S)-1-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide

C23H29N3O4 — CID 55944338

IUPACN-[(2S)-1-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
SMILESCCc1ccccc1OCC(=O)NNC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C
InChIInChI=1S/C23H29N3O4/c1-4-18-12-8-9-13-19(18)30-15-21(28)25-26-23(29)22(16(2)3)24-20(27)14-17-10-6-5-7-11-17/h5-13,16,22H,4,14-15H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)/t22-/m0/s1
InChIKeyAVOSIVSEDKLGHQ-QFIPXVFZSA-N
MW411.50 g/mol
LogP2.16
Rot. Bonds9

About N-[(2S)-1-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide

N-[(2S)-1-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide (PubChem CID 55944338) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[(2S)-1-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
PubChem CID55944338
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC NameN-[(2S)-1-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
SMILESCCc1ccccc1OCC(=O)NNC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C
InChIInChI=1S/C23H29N3O4/c1-4-18-12-8-9-13-19(18)30-15-21(28)25-26-23(29)22(16(2)3)24-20(27)14-17-10-6-5-7-11-17/h5-13,16,22H,4,14-15H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)/t22-/m0/s1
InChIKeyAVOSIVSEDKLGHQ-QFIPXVFZSA-N
XLogP2.16
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-[2-[2-(2-ethoxyphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55944322
ethyl 2-[[2-(2-ethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 171703945
N-[3-methyl-1-oxo-1-[2-(2-phenylacetyl)hydrazinyl]butan-2-yl]acetamide
CID 24637576
methyl (2S)-2-[[2-(2-benzylphenoxy)acetyl]amino]-3-methylbutanoate
CID 55943159
N-[(2S)-3-methyl-1-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-1-oxobutan-2-yl]acetamide
CID 9469812
[1-[2-[2-(4-ethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 4801112
N'-(2-chloroacetyl)-2-(2-ethylphenoxy)acetohydrazide
CID 166414704
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
N'-[2-(2-benzylphenoxy)acetyl]-4-methylpentanehydrazide
CID 34756829
[(2S)-1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 9379100
[3-methyl-1-[2-(2-naphthalen-2-yloxyacetyl)hydrazinyl]-1-oxobutan-2-yl]urea
CID 167987690
[(2S,3S)-3-methyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]pentan-2-yl]urea
CID 7613261

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
The IUPAC name of N-[(2S)-1-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide (CID 55944338) is N-[(2S)-1-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(2S)-1-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[(2S)-1-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide is CCc1ccccc1OCC(=O)NNC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C.
What is the InChIKey of N-[(2S)-1-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
The InChIKey is AVOSIVSEDKLGHQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-4-18-12-8-9-13-19(18)30-15-21(28)25-26-23(29)22(16(2)3)24-20(27)14-17-10-6-5-7-11-17/h5-13,16,22H,4,14-15H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
N-[(2S)-1-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide has a molecular weight of 411.50 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide is sourced from PubChem (CID 55944338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).