5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-2-yl)-2-methylbenzamide

C18H26N2O — CID 65310546

IUPAC5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-2-yl)-2-methylbenzamide
SMILESCCC(CC)C(C)NC(=O)c1cc(C#CCN)ccc1C
InChIInChI=1S/C18H26N2O/c1-5-16(6-2)14(4)20-18(21)17-12-15(8-7-11-19)10-9-13(17)3/h9-10,12,14,16H,5-6,11,19H2,1-4H3,(H,20,21)
InChIKeyNKKZADUTRWCUNE-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.86
Rot. Bonds5

About 5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-2-yl)-2-methylbenzamide

5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-2-yl)-2-methylbenzamide (PubChem CID 65310546) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-2-yl)-2-methylbenzamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-2-yl)-2-methylbenzamide
PubChem CID65310546
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-2-yl)-2-methylbenzamide
SMILESCCC(CC)C(C)NC(=O)c1cc(C#CCN)ccc1C
InChIInChI=1S/C18H26N2O/c1-5-16(6-2)14(4)20-18(21)17-12-15(8-7-11-19)10-9-13(17)3/h9-10,12,14,16H,5-6,11,19H2,1-4H3,(H,20,21)
InChIKeyNKKZADUTRWCUNE-UHFFFAOYSA-N
XLogP2.86
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminoprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310729
N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 65311364
5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-3-yl)-2-methylbenzamide
CID 65310396
5-(3-aminoprop-1-ynyl)-2-methyl-N-(1-methylcyclopentyl)benzamide
CID 65310344
5-(3-aminoprop-1-ynyl)-2-methyl-N-(3-methyl-1,2-oxazol-5-yl)benzamide
CID 65311305
5-(3-aminoprop-1-ynyl)-N-ethyl-2-methyl-N-(2-methylbutyl)benzamide
CID 79482914
5-(3-aminoprop-1-ynyl)-N,2-dimethyl-N-(2-methylbutyl)benzamide
CID 65311356
5-(3-aminoprop-1-ynyl)-N-cyclohexyl-2-methylbenzamide
CID 65310682
5-(3-aminoprop-1-ynyl)-N-(2-fluorophenyl)-2-methylbenzamide
CID 65310924
5-(3-aminoprop-1-ynyl)-2-methyl-N-(oxan-4-yl)benzamide
CID 65310974
5-(3-aminoprop-1-ynyl)-N-(3-fluorophenyl)-2-methylbenzamide
CID 65310829
5-(3-aminoprop-1-ynyl)-2-methyl-N-(1,2-oxazol-4-yl)benzamide
CID 65309930

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-2-yl)-2-methylbenzamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-2-yl)-2-methylbenzamide (CID 65310546) is 5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-2-yl)-2-methylbenzamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-2-yl)-2-methylbenzamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-2-yl)-2-methylbenzamide is CCC(CC)C(C)NC(=O)c1cc(C#CCN)ccc1C.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-2-yl)-2-methylbenzamide?
The InChIKey is NKKZADUTRWCUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-5-16(6-2)14(4)20-18(21)17-12-15(8-7-11-19)10-9-13(17)3/h9-10,12,14,16H,5-6,11,19H2,1-4H3,(H,20,21).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-2-yl)-2-methylbenzamide?
5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-2-yl)-2-methylbenzamide has a molecular weight of 286.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-2-yl)-2-methylbenzamide is sourced from PubChem (CID 65310546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).