N-(2-fluoro-5-methylphenyl)-N'-prop-2-enyl-N'-prop-2-ynylbutanediamide

C17H19FN2O2 — CID 46998503

IUPACN-(2-fluoro-5-methylphenyl)-N'-prop-2-enyl-N'-prop-2-ynylbutanediamide
SMILESC#CCN(CC=C)C(=O)CCC(=O)Nc1cc(C)ccc1F
InChIInChI=1S/C17H19FN2O2/c1-4-10-20(11-5-2)17(22)9-8-16(21)19-15-12-13(3)6-7-14(15)18/h1,5-7,12H,2,8-11H2,3H3,(H,19,21)
InChIKeyMQZOAQYUASICEU-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.50
Rot. Bonds7

About N-(2-fluoro-5-methylphenyl)-N'-prop-2-enyl-N'-prop-2-ynylbutanediamide

N-(2-fluoro-5-methylphenyl)-N'-prop-2-enyl-N'-prop-2-ynylbutanediamide (PubChem CID 46998503) has the molecular formula C17H19FN2O2 and a molecular weight of 302.35 g/mol. Its IUPAC name is N-(2-fluoro-5-methylphenyl)-N'-prop-2-enyl-N'-prop-2-ynylbutanediamide.

Molecular Properties

Compound NameN-(2-fluoro-5-methylphenyl)-N'-prop-2-enyl-N'-prop-2-ynylbutanediamide
PubChem CID46998503
Molecular FormulaC17H19FN2O2
Molecular Weight302.35 g/mol
Exact Mass302.14
IUPAC NameN-(2-fluoro-5-methylphenyl)-N'-prop-2-enyl-N'-prop-2-ynylbutanediamide
SMILESC#CCN(CC=C)C(=O)CCC(=O)Nc1cc(C)ccc1F
InChIInChI=1S/C17H19FN2O2/c1-4-10-20(11-5-2)17(22)9-8-16(21)19-15-12-13(3)6-7-14(15)18/h1,5-7,12H,2,8-11H2,3H3,(H,19,21)
InChIKeyMQZOAQYUASICEU-UHFFFAOYSA-N
XLogP2.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluoro-5-methylanilino)-4-oxobutanoic acid
CID 6470807
N'-(2-fluoro-5-methylphenyl)-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)butanediamide
CID 46984462
N-(2-fluoro-5-methylphenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 26664203
3-(4-cyanophenyl)-N-(2-fluoro-5-methylphenyl)propanamide
CID 41486884
N-(2-hydroxy-4-methylphenyl)-N',N'-bis(prop-2-enyl)oxamide
CID 108516853
N-[3-(dimethylamino)-2,2-dimethylpropyl]-N'-(2-fluoro-5-methylphenyl)butanediamide
CID 46995000
N-[3-(2-fluoro-5-methylanilino)-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9455258
N-(2-fluoro-5-methylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 17449540
(3Z)-3-amino-N-(2-fluoro-5-methylphenyl)-3-hydroxyiminopropanamide
CID 43156189
N-(2-fluoro-5-methylphenyl)-2-(4-hydroxyphenyl)acetamide
CID 78838557
N-(2-hydroxy-4-methylphenyl)pent-4-enamide
CID 62677203
N-(2-fluoro-5-methylphenyl)-4-methylbenzamide
CID 7718843

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-methylphenyl)-N'-prop-2-enyl-N'-prop-2-ynylbutanediamide?
The IUPAC name of N-(2-fluoro-5-methylphenyl)-N'-prop-2-enyl-N'-prop-2-ynylbutanediamide (CID 46998503) is N-(2-fluoro-5-methylphenyl)-N'-prop-2-enyl-N'-prop-2-ynylbutanediamide.
What is the SMILES notation for N-(2-fluoro-5-methylphenyl)-N'-prop-2-enyl-N'-prop-2-ynylbutanediamide?
The canonical SMILES for N-(2-fluoro-5-methylphenyl)-N'-prop-2-enyl-N'-prop-2-ynylbutanediamide is C#CCN(CC=C)C(=O)CCC(=O)Nc1cc(C)ccc1F.
What is the InChIKey of N-(2-fluoro-5-methylphenyl)-N'-prop-2-enyl-N'-prop-2-ynylbutanediamide?
The InChIKey is MQZOAQYUASICEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O2/c1-4-10-20(11-5-2)17(22)9-8-16(21)19-15-12-13(3)6-7-14(15)18/h1,5-7,12H,2,8-11H2,3H3,(H,19,21).
What are the key properties of N-(2-fluoro-5-methylphenyl)-N'-prop-2-enyl-N'-prop-2-ynylbutanediamide?
N-(2-fluoro-5-methylphenyl)-N'-prop-2-enyl-N'-prop-2-ynylbutanediamide has a molecular weight of 302.35 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-5-methylphenyl)-N'-prop-2-enyl-N'-prop-2-ynylbutanediamide is sourced from PubChem (CID 46998503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).