N-methyl-4-[(2,3,4-trihydroxyphenyl)methylamino]benzamide

C15H16N2O4 — CID 107730574

IUPACN-methyl-4-[(2,3,4-trihydroxyphenyl)methylamino]benzamide
SMILESCNC(=O)c1ccc(NCc2ccc(O)c(O)c2O)cc1
InChIInChI=1S/C15H16N2O4/c1-16-15(21)9-2-5-11(6-3-9)17-8-10-4-7-12(18)14(20)13(10)19/h2-7,17-20H,8H2,1H3,(H,16,21)
InChIKeyOWQPFDBFBFZMGD-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.78
Rot. Bonds4

About N-methyl-4-[(2,3,4-trihydroxyphenyl)methylamino]benzamide

N-methyl-4-[(2,3,4-trihydroxyphenyl)methylamino]benzamide (PubChem CID 107730574) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is N-methyl-4-[(2,3,4-trihydroxyphenyl)methylamino]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(2,3,4-trihydroxyphenyl)methylamino]benzamide
PubChem CID107730574
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC NameN-methyl-4-[(2,3,4-trihydroxyphenyl)methylamino]benzamide
SMILESCNC(=O)c1ccc(NCc2ccc(O)c(O)c2O)cc1
InChIInChI=1S/C15H16N2O4/c1-16-15(21)9-2-5-11(6-3-9)17-8-10-4-7-12(18)14(20)13(10)19/h2-7,17-20H,8H2,1H3,(H,16,21)
InChIKeyOWQPFDBFBFZMGD-UHFFFAOYSA-N
XLogP1.78
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(2-hydroxy-4-methoxyphenyl)methylamino]-N-methylbenzamide
CID 61263985
4-[(2-chloro-4-fluorophenyl)methylamino]-N-methylbenzamide
CID 103605319
N-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzamide
CID 43683696
4-[[4-(methylcarbamoyl)anilino]methyl]benzamide
CID 43232718
N-methyl-4-[(4-propylanilino)methyl]benzamide
CID 60980914
N-methyl-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzamide
CID 104769743
N-methyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylamino]benzamide
CID 174740416
4-[(5-chloro-2-methoxyphenyl)methylamino]-N-methylbenzamide
CID 60696773
4-[[4-(dimethylamino)anilino]methyl]-N-methylbenzamide
CID 60985488
N-methyl-4-(2,2,2-trifluoroethylamino)benzamide
CID 59156701
4-[(5-chloro-1,3-thiazol-2-yl)methylamino]-N-methylbenzamide
CID 107095648
2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid
CID 107730669

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(2,3,4-trihydroxyphenyl)methylamino]benzamide?
The IUPAC name of N-methyl-4-[(2,3,4-trihydroxyphenyl)methylamino]benzamide (CID 107730574) is N-methyl-4-[(2,3,4-trihydroxyphenyl)methylamino]benzamide.
What is the SMILES notation for N-methyl-4-[(2,3,4-trihydroxyphenyl)methylamino]benzamide?
The canonical SMILES for N-methyl-4-[(2,3,4-trihydroxyphenyl)methylamino]benzamide is CNC(=O)c1ccc(NCc2ccc(O)c(O)c2O)cc1.
What is the InChIKey of N-methyl-4-[(2,3,4-trihydroxyphenyl)methylamino]benzamide?
The InChIKey is OWQPFDBFBFZMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-16-15(21)9-2-5-11(6-3-9)17-8-10-4-7-12(18)14(20)13(10)19/h2-7,17-20H,8H2,1H3,(H,16,21).
What are the key properties of N-methyl-4-[(2,3,4-trihydroxyphenyl)methylamino]benzamide?
N-methyl-4-[(2,3,4-trihydroxyphenyl)methylamino]benzamide has a molecular weight of 288.30 g/mol, XLogP of 1.78, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(2,3,4-trihydroxyphenyl)methylamino]benzamide is sourced from PubChem (CID 107730574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).