3-chloro-N-[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl]benzamide

C17H17ClN2O4 — CID 78796639

IUPAC3-chloro-N-[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Cl)c1)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C17H17ClN2O4/c18-13-3-1-2-12(9-13)17(24)20-10-16(23)19-7-6-11-4-5-14(21)15(22)8-11/h1-5,8-9,21-22H,6-7,10H2,(H,19,23)(H,20,24)
InChIKeyKWFDMCSLFMUMRH-UHFFFAOYSA-N
MW348.79 g/mol
LogP1.84
Rot. Bonds6

About 3-chloro-N-[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl]benzamide

3-chloro-N-[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl]benzamide (PubChem CID 78796639) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is 3-chloro-N-[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl]benzamide
PubChem CID78796639
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name3-chloro-N-[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Cl)c1)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C17H17ClN2O4/c18-13-3-1-2-12(9-13)17(24)20-10-16(23)19-7-6-11-4-5-14(21)15(22)8-11/h1-5,8-9,21-22H,6-7,10H2,(H,19,23)(H,20,24)
InChIKeyKWFDMCSLFMUMRH-UHFFFAOYSA-N
XLogP1.84
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 51.84
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

3-chloro-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]benzamide
CID 78812366
3-chloro-N-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]benzamide
CID 112993552
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methylbenzamide
CID 78796412
4-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]butanoic acid
CID 43241156
3-chloro-N-[2-oxo-2-[2-(1-phenylpyrazol-4-yl)ethylamino]ethyl]benzamide
CID 55504998
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 78796629
1-N,3-N-bis[2-(4-chlorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 1242332
3-chloro-N-[2-[4-(dimethylamino)phenyl]ethyl]benzamide
CID 16889424
methyl N-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]carbamate
CID 112995851
N-[2-(3-chlorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethylamino]acetamide
CID 109002830
3-amino-N-[2-(3-chlorophenyl)ethyl]benzamide
CID 28722348

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl]benzamide (CID 78796639) is 3-chloro-N-[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl]benzamide is O=C(CNC(=O)c1cccc(Cl)c1)NCCc1ccc(O)c(O)c1.
What is the InChIKey of 3-chloro-N-[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl]benzamide?
The InChIKey is KWFDMCSLFMUMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c18-13-3-1-2-12(9-13)17(24)20-10-16(23)19-7-6-11-4-5-14(21)15(22)8-11/h1-5,8-9,21-22H,6-7,10H2,(H,19,23)(H,20,24).
What are the key properties of 3-chloro-N-[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl]benzamide?
3-chloro-N-[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl]benzamide has a molecular weight of 348.79 g/mol, XLogP of 1.84, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 78796639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).