N-(3-hydroxybutyl)-N'-[3-(2-phenylethynyl)phenyl]oxamide

C20H20N2O3 — CID 111337528

IUPACN-(3-hydroxybutyl)-N'-[3-(2-phenylethynyl)phenyl]oxamide
SMILESCC(O)CCNC(=O)C(=O)Nc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C20H20N2O3/c1-15(23)12-13-21-19(24)20(25)22-18-9-5-8-17(14-18)11-10-16-6-3-2-4-7-16/h2-9,14-15,23H,12-13H2,1H3,(H,21,24)(H,22,25)
InChIKeyOTFQHQAXQADUMK-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.91
Rot. Bonds4

About N-(3-hydroxybutyl)-N'-[3-(2-phenylethynyl)phenyl]oxamide

N-(3-hydroxybutyl)-N'-[3-(2-phenylethynyl)phenyl]oxamide (PubChem CID 111337528) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-N'-[3-(2-phenylethynyl)phenyl]oxamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-N'-[3-(2-phenylethynyl)phenyl]oxamide
PubChem CID111337528
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC NameN-(3-hydroxybutyl)-N'-[3-(2-phenylethynyl)phenyl]oxamide
SMILESCC(O)CCNC(=O)C(=O)Nc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C20H20N2O3/c1-15(23)12-13-21-19(24)20(25)22-18-9-5-8-17(14-18)11-10-16-6-3-2-4-7-16/h2-9,14-15,23H,12-13H2,1H3,(H,21,24)(H,22,25)
InChIKeyOTFQHQAXQADUMK-UHFFFAOYSA-N
XLogP1.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
N-(3-hydroxy-4-methylpentyl)-N'-phenyloxamide
CID 111461297
1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825541
1-(3-bromophenyl)-3-(3-hydroxybutyl)urea
CID 111336733
N-(3-hydroxybutyl)-N'-(1-methylindol-6-yl)oxamide
CID 111490510
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825463
N'-phenyl-N-propyloxamide
CID 2291438
N'-(3-acetylphenyl)-N-(2-hydroxypropyl)oxamide
CID 47225795
1-(3-butoxypropyl)-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825525
N'-(4-anilinophenyl)-N-(2-hydroxypropyl)oxamide
CID 108521320
1-[1-(4-methoxyphenyl)ethyl]-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825452
1-(3-hydroxybutyl)-3-naphthalen-2-ylurea
CID 111336742

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-N'-[3-(2-phenylethynyl)phenyl]oxamide?
The IUPAC name of N-(3-hydroxybutyl)-N'-[3-(2-phenylethynyl)phenyl]oxamide (CID 111337528) is N-(3-hydroxybutyl)-N'-[3-(2-phenylethynyl)phenyl]oxamide.
What is the SMILES notation for N-(3-hydroxybutyl)-N'-[3-(2-phenylethynyl)phenyl]oxamide?
The canonical SMILES for N-(3-hydroxybutyl)-N'-[3-(2-phenylethynyl)phenyl]oxamide is CC(O)CCNC(=O)C(=O)Nc1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of N-(3-hydroxybutyl)-N'-[3-(2-phenylethynyl)phenyl]oxamide?
The InChIKey is OTFQHQAXQADUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-15(23)12-13-21-19(24)20(25)22-18-9-5-8-17(14-18)11-10-16-6-3-2-4-7-16/h2-9,14-15,23H,12-13H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-(3-hydroxybutyl)-N'-[3-(2-phenylethynyl)phenyl]oxamide?
N-(3-hydroxybutyl)-N'-[3-(2-phenylethynyl)phenyl]oxamide has a molecular weight of 336.39 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-N'-[3-(2-phenylethynyl)phenyl]oxamide is sourced from PubChem (CID 111337528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).