2-[2-(3-benzoylphenyl)ethyl]-4-methylpentanediamide

C21H24N2O3 — CID 90453587

IUPAC2-[2-(3-benzoylphenyl)ethyl]-4-methylpentanediamide
SMILESCC(CC(CCc1cccc(C(=O)c2ccccc2)c1)C(N)=O)C(N)=O
InChIInChI=1S/C21H24N2O3/c1-14(20(22)25)12-18(21(23)26)11-10-15-6-5-9-17(13-15)19(24)16-7-3-2-4-8-16/h2-9,13-14,18H,10-12H2,1H3,(H2,22,25)(H2,23,26)
InChIKeyKRNTZLRFDSWDSQ-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.46
Rot. Bonds9

About 2-[2-(3-benzoylphenyl)ethyl]-4-methylpentanediamide

2-[2-(3-benzoylphenyl)ethyl]-4-methylpentanediamide (PubChem CID 90453587) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[2-(3-benzoylphenyl)ethyl]-4-methylpentanediamide.

Molecular Properties

Compound Name2-[2-(3-benzoylphenyl)ethyl]-4-methylpentanediamide
PubChem CID90453587
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-[2-(3-benzoylphenyl)ethyl]-4-methylpentanediamide
SMILESCC(CC(CCc1cccc(C(=O)c2ccccc2)c1)C(N)=O)C(N)=O
InChIInChI=1S/C21H24N2O3/c1-14(20(22)25)12-18(21(23)26)11-10-15-6-5-9-17(13-15)19(24)16-7-3-2-4-8-16/h2-9,13-14,18H,10-12H2,1H3,(H2,22,25)(H2,23,26)
InChIKeyKRNTZLRFDSWDSQ-UHFFFAOYSA-N
XLogP2.46
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-methyl-4-phenylbutanamide;molecular hydrogen
CID 143947472
[3-(2-methoxyethyl)phenyl]-phenylmethanone
CID 91307514
[3-[3-(2-methoxy-2-phenylethoxy)-3-phenylpropyl]phenyl]-phenylmethanone
CID 90453606
[3-(chloromethyl)phenyl]-phenylmethanone
CID 12677421
4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid
CID 20548321
1-(3-benzoylphenyl)propan-2-one;ethane
CID 144625692
2-methyl-1,4-diphenylbutan-1-one
CID 11413736
(3-benzoylphenyl)-phenylmethanone;ethane
CID 145125865
3-(3-benzoylphenyl)propane-1-sulfonic acid
CID 142913640
bis[3-(2-bromoethyl)phenyl]methanone
CID 175893594
(5R)-2-hydroxy-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methylhexanediamide
CID 21345551
2-methyl-7-oxo-7-phenylheptanamide
CID 141075090

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-benzoylphenyl)ethyl]-4-methylpentanediamide?
The IUPAC name of 2-[2-(3-benzoylphenyl)ethyl]-4-methylpentanediamide (CID 90453587) is 2-[2-(3-benzoylphenyl)ethyl]-4-methylpentanediamide.
What is the SMILES notation for 2-[2-(3-benzoylphenyl)ethyl]-4-methylpentanediamide?
The canonical SMILES for 2-[2-(3-benzoylphenyl)ethyl]-4-methylpentanediamide is CC(CC(CCc1cccc(C(=O)c2ccccc2)c1)C(N)=O)C(N)=O.
What is the InChIKey of 2-[2-(3-benzoylphenyl)ethyl]-4-methylpentanediamide?
The InChIKey is KRNTZLRFDSWDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14(20(22)25)12-18(21(23)26)11-10-15-6-5-9-17(13-15)19(24)16-7-3-2-4-8-16/h2-9,13-14,18H,10-12H2,1H3,(H2,22,25)(H2,23,26).
What are the key properties of 2-[2-(3-benzoylphenyl)ethyl]-4-methylpentanediamide?
2-[2-(3-benzoylphenyl)ethyl]-4-methylpentanediamide has a molecular weight of 352.43 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-benzoylphenyl)ethyl]-4-methylpentanediamide is sourced from PubChem (CID 90453587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).