N-[3-(3,4-dihydroxyphenyl)-1-(2-methylanilino)-1-oxopropan-2-yl]benzamide

C23H22N2O4 — CID 118296421

IUPACN-[3-(3,4-dihydroxyphenyl)-1-(2-methylanilino)-1-oxopropan-2-yl]benzamide
SMILESCc1ccccc1NC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)c1ccccc1
InChIInChI=1S/C23H22N2O4/c1-15-7-5-6-10-18(15)24-23(29)19(13-16-11-12-20(26)21(27)14-16)25-22(28)17-8-3-2-4-9-17/h2-12,14,19,26-27H,13H2,1H3,(H,24,29)(H,25,28)
InChIKeyXLQAJEJXURGIBD-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.39
Rot. Bonds6

About N-[3-(3,4-dihydroxyphenyl)-1-(2-methylanilino)-1-oxopropan-2-yl]benzamide

N-[3-(3,4-dihydroxyphenyl)-1-(2-methylanilino)-1-oxopropan-2-yl]benzamide (PubChem CID 118296421) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[3-(3,4-dihydroxyphenyl)-1-(2-methylanilino)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydroxyphenyl)-1-(2-methylanilino)-1-oxopropan-2-yl]benzamide
PubChem CID118296421
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC NameN-[3-(3,4-dihydroxyphenyl)-1-(2-methylanilino)-1-oxopropan-2-yl]benzamide
SMILESCc1ccccc1NC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)c1ccccc1
InChIInChI=1S/C23H22N2O4/c1-15-7-5-6-10-18(15)24-23(29)19(13-16-11-12-20(26)21(27)14-16)25-22(28)17-8-3-2-4-9-17/h2-12,14,19,26-27H,13H2,1H3,(H,24,29)(H,25,28)
InChIKeyXLQAJEJXURGIBD-UHFFFAOYSA-N
XLogP3.39
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.39
H-Bond Donors ≤ 54
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-[1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 3872811
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 8821195
N-[3-(4-hydroxyphenyl)-1-oxo-1-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide
CID 118296432
propan-2-yl N-[1-(2-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 142869177
(2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 12681284
3,4-dihydroxy-N-(2-methylphenyl)benzamide
CID 57150208
3-ethoxy-N-[1-(2-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzamide;2-methoxy-N-[1-(2-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 144901027
3-(3,4-dihydroxyphenyl)-N-(4-hydroxy-2-methylphenyl)-2-methylpropanamide
CID 84578793
methyl (2R)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 720743
N-[1-[2-(fluoromethoxy)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 118296459
N-[1-(2,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42725017
N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 41320207

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydroxyphenyl)-1-(2-methylanilino)-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[3-(3,4-dihydroxyphenyl)-1-(2-methylanilino)-1-oxopropan-2-yl]benzamide (CID 118296421) is N-[3-(3,4-dihydroxyphenyl)-1-(2-methylanilino)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[3-(3,4-dihydroxyphenyl)-1-(2-methylanilino)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[3-(3,4-dihydroxyphenyl)-1-(2-methylanilino)-1-oxopropan-2-yl]benzamide is Cc1ccccc1NC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)c1ccccc1.
What is the InChIKey of N-[3-(3,4-dihydroxyphenyl)-1-(2-methylanilino)-1-oxopropan-2-yl]benzamide?
The InChIKey is XLQAJEJXURGIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-15-7-5-6-10-18(15)24-23(29)19(13-16-11-12-20(26)21(27)14-16)25-22(28)17-8-3-2-4-9-17/h2-12,14,19,26-27H,13H2,1H3,(H,24,29)(H,25,28).
What are the key properties of N-[3-(3,4-dihydroxyphenyl)-1-(2-methylanilino)-1-oxopropan-2-yl]benzamide?
N-[3-(3,4-dihydroxyphenyl)-1-(2-methylanilino)-1-oxopropan-2-yl]benzamide has a molecular weight of 390.44 g/mol, XLogP of 3.39, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydroxyphenyl)-1-(2-methylanilino)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 118296421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).