2-benzoyl-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide

C22H19NO4 — CID 177308540

IUPAC2-benzoyl-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(O)c(O)c1)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C22H19NO4/c24-19-11-10-15(14-20(19)25)12-13-23-22(27)18-9-5-4-8-17(18)21(26)16-6-2-1-3-7-16/h1-11,14,24-25H,12-13H2,(H,23,27)
InChIKeyPOOWAPXBTNTSLC-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.30
Rot. Bonds6

About 2-benzoyl-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide

2-benzoyl-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide (PubChem CID 177308540) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-benzoyl-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name2-benzoyl-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
PubChem CID177308540
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name2-benzoyl-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(O)c(O)c1)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C22H19NO4/c24-19-11-10-15(14-20(19)25)12-13-23-22(27)18-9-5-4-8-17(18)21(26)16-6-2-1-3-7-16/h1-11,14,24-25H,12-13H2,(H,23,27)
InChIKeyPOOWAPXBTNTSLC-UHFFFAOYSA-N
XLogP3.30
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
2-benzamido-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 78799601
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzoylbenzamide
CID 17491004
3-[2-[(2-hydroxybenzoyl)amino]ethyl]benzoic acid
CID 63795110
N-[2-(3,4-dihydroxyphenyl)ethyl]-3,5-difluorobenzamide
CID 78796775
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methylbenzamide
CID 78796412
2-benzoyl-N-[(2-hydroxyphenyl)methyl]benzamide
CID 71881144
N-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-difluorobenzamide
CID 78797271
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 78796629
2,3-dihydroxy-N-(2-phenylethyl)benzamide
CID 22895318
N-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 25199546
N-[2-(3,4-dihydroxyphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 78796682

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide?
The IUPAC name of 2-benzoyl-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide (CID 177308540) is 2-benzoyl-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide.
What is the SMILES notation for 2-benzoyl-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide?
The canonical SMILES for 2-benzoyl-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide is O=C(NCCc1ccc(O)c(O)c1)c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide?
The InChIKey is POOWAPXBTNTSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c24-19-11-10-15(14-20(19)25)12-13-23-22(27)18-9-5-4-8-17(18)21(26)16-6-2-1-3-7-16/h1-11,14,24-25H,12-13H2,(H,23,27).
What are the key properties of 2-benzoyl-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide?
2-benzoyl-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide has a molecular weight of 361.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide is sourced from PubChem (CID 177308540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).