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

C16H17NO3 — CID 78796412

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCc2ccc(O)c(O)c2)c1
InChIInChI=1S/C16H17NO3/c1-11-3-2-4-13(9-11)16(20)17-8-7-12-5-6-14(18)15(19)10-12/h2-6,9-10,18-19H,7-8H2,1H3,(H,17,20)
InChIKeySHQJZUXDSZUMDT-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.38
Rot. Bonds4

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

N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methylbenzamide (PubChem CID 78796412) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-3-methylbenzamide
PubChem CID78796412
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCc2ccc(O)c(O)c2)c1
InChIInChI=1S/C16H17NO3/c1-11-3-2-4-13(9-11)16(20)17-8-7-12-5-6-14(18)15(19)10-12/h2-6,9-10,18-19H,7-8H2,1H3,(H,17,20)
InChIKeySHQJZUXDSZUMDT-UHFFFAOYSA-N
XLogP2.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
4-hydroxy-3-methyl-N-[2-(3-methylphenyl)ethyl]benzamide
CID 103951860
3-hydroxy-N-[2-(3-methylphenyl)ethyl]benzamide
CID 62313945
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 78796629
3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
CID 110790612
3-(chloromethyl)-N-[2-(3-methylphenyl)ethyl]benzamide
CID 62314649
3-amino-N-[2-(3-methylphenyl)ethyl]benzamide
CID 62313883
3-methyl-N-[2-[4-[(3-methylbenzoyl)sulfamoyl]phenyl]ethyl]benzamide
CID 3438717
N-[2-(3,4-dihydroxyphenyl)ethyl]-3,5-difluorobenzamide
CID 78796775
3-chloro-N-[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl]benzamide
CID 78796639
3-methyl-N-[2-(1-methylbenzimidazol-5-yl)ethyl]benzamide
CID 110791606
2-benzoyl-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 177308540

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methylbenzamide (CID 78796412) is N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methylbenzamide is Cc1cccc(C(=O)NCCc2ccc(O)c(O)c2)c1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methylbenzamide?
The InChIKey is SHQJZUXDSZUMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-3-2-4-13(9-11)16(20)17-8-7-12-5-6-14(18)15(19)10-12/h2-6,9-10,18-19H,7-8H2,1H3,(H,17,20).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methylbenzamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methylbenzamide has a molecular weight of 271.32 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methylbenzamide is sourced from PubChem (CID 78796412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).