methyl 3-(2-benzoylhydrazinyl)-2,2-dimethyl-5-phenylpentanoate

C21H26N2O3 — CID 15854106

IUPACmethyl 3-(2-benzoylhydrazinyl)-2,2-dimethyl-5-phenylpentanoate
SMILESCOC(=O)C(C)(C)C(CCc1ccccc1)NNC(=O)c1ccccc1
InChIInChI=1S/C21H26N2O3/c1-21(2,20(25)26-3)18(15-14-16-10-6-4-7-11-16)22-23-19(24)17-12-8-5-9-13-17/h4-13,18,22H,14-15H2,1-3H3,(H,23,24)
InChIKeyJICYSJIOGAUVMO-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.12
Rot. Bonds8

About methyl 3-(2-benzoylhydrazinyl)-2,2-dimethyl-5-phenylpentanoate

methyl 3-(2-benzoylhydrazinyl)-2,2-dimethyl-5-phenylpentanoate (PubChem CID 15854106) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 3-(2-benzoylhydrazinyl)-2,2-dimethyl-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 3-(2-benzoylhydrazinyl)-2,2-dimethyl-5-phenylpentanoate
PubChem CID15854106
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl 3-(2-benzoylhydrazinyl)-2,2-dimethyl-5-phenylpentanoate
SMILESCOC(=O)C(C)(C)C(CCc1ccccc1)NNC(=O)c1ccccc1
InChIInChI=1S/C21H26N2O3/c1-21(2,20(25)26-3)18(15-14-16-10-6-4-7-11-16)22-23-19(24)17-12-8-5-9-13-17/h4-13,18,22H,14-15H2,1-3H3,(H,23,24)
InChIKeyJICYSJIOGAUVMO-UHFFFAOYSA-N
XLogP3.12
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(4,4-dimethyl-1-phenylhex-5-en-3-yl)benzohydrazide
CID 101142591
methyl 3-anilino-2,2-dimethyl-5-phenylpentanoate
CID 100984797
dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate
CID 23661395
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
methyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate
CID 12034293
methyl 2-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate
CID 114926078
dimethyl 2-methyl-2-(1-oxo-5-phenylpentan-3-yl)propanedioate
CID 15889730
(2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid
CID 70166534
methyl 2-benzamido-2-sulfanylpropanoate
CID 53440930
(2S,3S)-2-amino-3-(2-phenylethyl)butanedioic acid
CID 11218609
2-methyl-1,4-diphenylbutan-1-one
CID 11413736
(2S)-2-amino-3-(2-phenylethyl)butanedioic acid
CID 58900334

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-benzoylhydrazinyl)-2,2-dimethyl-5-phenylpentanoate?
The IUPAC name of methyl 3-(2-benzoylhydrazinyl)-2,2-dimethyl-5-phenylpentanoate (CID 15854106) is methyl 3-(2-benzoylhydrazinyl)-2,2-dimethyl-5-phenylpentanoate.
What is the SMILES notation for methyl 3-(2-benzoylhydrazinyl)-2,2-dimethyl-5-phenylpentanoate?
The canonical SMILES for methyl 3-(2-benzoylhydrazinyl)-2,2-dimethyl-5-phenylpentanoate is COC(=O)C(C)(C)C(CCc1ccccc1)NNC(=O)c1ccccc1.
What is the InChIKey of methyl 3-(2-benzoylhydrazinyl)-2,2-dimethyl-5-phenylpentanoate?
The InChIKey is JICYSJIOGAUVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-21(2,20(25)26-3)18(15-14-16-10-6-4-7-11-16)22-23-19(24)17-12-8-5-9-13-17/h4-13,18,22H,14-15H2,1-3H3,(H,23,24).
What are the key properties of methyl 3-(2-benzoylhydrazinyl)-2,2-dimethyl-5-phenylpentanoate?
methyl 3-(2-benzoylhydrazinyl)-2,2-dimethyl-5-phenylpentanoate has a molecular weight of 354.45 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-benzoylhydrazinyl)-2,2-dimethyl-5-phenylpentanoate is sourced from PubChem (CID 15854106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).