N-[5-ethynyl-2-(4-oxobutyl)phenyl]-2-naphthalen-1-ylpropanamide

C25H23NO2 — CID 142116711

IUPACN-[5-ethynyl-2-(4-oxobutyl)phenyl]-2-naphthalen-1-ylpropanamide
SMILESC#Cc1ccc(CCCC=O)c(NC(=O)C(C)c2cccc3ccccc23)c1
InChIInChI=1S/C25H23NO2/c1-3-19-14-15-21(10-6-7-16-27)24(17-19)26-25(28)18(2)22-13-8-11-20-9-4-5-12-23(20)22/h1,4-5,8-9,11-18H,6-7,10H2,2H3,(H,26,28)
InChIKeyCDRYRWWYNNOYPT-UHFFFAOYSA-N
MW369.46 g/mol
LogP5.08
Rot. Bonds7

About N-[5-ethynyl-2-(4-oxobutyl)phenyl]-2-naphthalen-1-ylpropanamide

N-[5-ethynyl-2-(4-oxobutyl)phenyl]-2-naphthalen-1-ylpropanamide (PubChem CID 142116711) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is N-[5-ethynyl-2-(4-oxobutyl)phenyl]-2-naphthalen-1-ylpropanamide.

Molecular Properties

Compound NameN-[5-ethynyl-2-(4-oxobutyl)phenyl]-2-naphthalen-1-ylpropanamide
PubChem CID142116711
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC NameN-[5-ethynyl-2-(4-oxobutyl)phenyl]-2-naphthalen-1-ylpropanamide
SMILESC#Cc1ccc(CCCC=O)c(NC(=O)C(C)c2cccc3ccccc23)c1
InChIInChI=1S/C25H23NO2/c1-3-19-14-15-21(10-6-7-16-27)24(17-19)26-25(28)18(2)22-13-8-11-20-9-4-5-12-23(20)22/h1,4-5,8-9,11-18H,6-7,10H2,2H3,(H,26,28)
InChIKeyCDRYRWWYNNOYPT-UHFFFAOYSA-N
XLogP5.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-fluoro-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 10156574
ethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 91562881
4-[4-(benzenesulfinylmethyl)-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 23017572
N-[2-butyl-5-(phenylmethoxymethyl)phenyl]-2-naphthalen-1-ylpropanamide
CID 142214275
4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 23016966
[2-(diethylamino)-2-oxoethyl] 4-[4-isocyano-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoate
CID 20747681
4-[4-[[2-(2-naphthalen-1-ylpropanoylamino)phenyl]methoxy]phenyl]butanoic acid
CID 174458881
10-[[2-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]cyclodeca-1,3,5,7,9-pentaene-1-carboxylic acid
CID 163426192
4-[3-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 174471581
2-naphthalen-1-ylpropanehydrazide
CID 116843953
2-diethoxyphosphoryl-N-[3-(hydroxymethyl)naphthalen-2-yl]-2-naphthalen-1-ylacetamide
CID 59851001
(4S)-4-naphthalen-1-ylpentanal
CID 10774914

Frequently Asked Questions

What is the IUPAC name of N-[5-ethynyl-2-(4-oxobutyl)phenyl]-2-naphthalen-1-ylpropanamide?
The IUPAC name of N-[5-ethynyl-2-(4-oxobutyl)phenyl]-2-naphthalen-1-ylpropanamide (CID 142116711) is N-[5-ethynyl-2-(4-oxobutyl)phenyl]-2-naphthalen-1-ylpropanamide.
What is the SMILES notation for N-[5-ethynyl-2-(4-oxobutyl)phenyl]-2-naphthalen-1-ylpropanamide?
The canonical SMILES for N-[5-ethynyl-2-(4-oxobutyl)phenyl]-2-naphthalen-1-ylpropanamide is C#Cc1ccc(CCCC=O)c(NC(=O)C(C)c2cccc3ccccc23)c1.
What is the InChIKey of N-[5-ethynyl-2-(4-oxobutyl)phenyl]-2-naphthalen-1-ylpropanamide?
The InChIKey is CDRYRWWYNNOYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2/c1-3-19-14-15-21(10-6-7-16-27)24(17-19)26-25(28)18(2)22-13-8-11-20-9-4-5-12-23(20)22/h1,4-5,8-9,11-18H,6-7,10H2,2H3,(H,26,28).
What are the key properties of N-[5-ethynyl-2-(4-oxobutyl)phenyl]-2-naphthalen-1-ylpropanamide?
N-[5-ethynyl-2-(4-oxobutyl)phenyl]-2-naphthalen-1-ylpropanamide has a molecular weight of 369.46 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethynyl-2-(4-oxobutyl)phenyl]-2-naphthalen-1-ylpropanamide is sourced from PubChem (CID 142116711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).