[2-(diethylamino)-2-oxoethyl] 4-[4-isocyano-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoate

C30H33N3O4 — CID 20747681

IUPAC[2-(diethylamino)-2-oxoethyl] 4-[4-isocyano-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoate
SMILES[C-]#[N+]c1ccc(CCCC(=O)OCC(=O)N(CC)CC)c(NC(=O)C(C)c2cccc3ccccc23)c1
InChIInChI=1S/C30H33N3O4/c1-5-33(6-2)28(34)20-37-29(35)16-10-13-23-17-18-24(31-4)19-27(23)32-30(36)21(3)25-15-9-12-22-11-7-8-14-26(22)25/h7-9,11-12,14-15,17-19,21H,5-6,10,13,16,20H2,1-3H3,(H,32,36)
InChIKeyYINZZNJWAXBTHL-UHFFFAOYSA-N
MW499.61 g/mol
LogP5.87
Rot. Bonds11

About [2-(diethylamino)-2-oxoethyl] 4-[4-isocyano-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoate

[2-(diethylamino)-2-oxoethyl] 4-[4-isocyano-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoate (PubChem CID 20747681) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl] 4-[4-isocyano-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl] 4-[4-isocyano-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoate
PubChem CID20747681
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name[2-(diethylamino)-2-oxoethyl] 4-[4-isocyano-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoate
SMILES[C-]#[N+]c1ccc(CCCC(=O)OCC(=O)N(CC)CC)c(NC(=O)C(C)c2cccc3ccccc23)c1
InChIInChI=1S/C30H33N3O4/c1-5-33(6-2)28(34)20-37-29(35)16-10-13-23-17-18-24(31-4)19-27(23)32-30(36)21(3)25-15-9-12-22-11-7-8-14-26(22)25/h7-9,11-12,14-15,17-19,21H,5-6,10,13,16,20H2,1-3H3,(H,32,36)
InChIKeyYINZZNJWAXBTHL-UHFFFAOYSA-N
XLogP5.87
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(diethylamino)-2-oxoethyl] 4-[4-isocyano-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoate with MolForge

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Related Compounds

3-[4-isocyano-2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]phenyl]propanoic acid
CID 20747663
ethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 91562881
4-[4-fluoro-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 10156574
N-[2-butyl-5-(phenylmethoxymethyl)phenyl]-2-naphthalen-1-ylpropanamide
CID 142214275
4-[4-(benzenesulfinylmethyl)-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 23017572
N-[5-ethynyl-2-(4-oxobutyl)phenyl]-2-naphthalen-1-ylpropanamide
CID 142116711
4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 23016966
4-[4-[[2-(2-naphthalen-1-ylpropanoylamino)phenyl]methoxy]phenyl]butanoic acid
CID 174458881
2-naphthalen-1-ylpropanehydrazide
CID 116843953
4-[3-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 174471581
N,N-diethyl-2-naphthalen-1-ylpropanamide
CID 15100949
10-[[2-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]cyclodeca-1,3,5,7,9-pentaene-1-carboxylic acid
CID 163426192

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl] 4-[4-isocyano-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl] 4-[4-isocyano-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoate (CID 20747681) is [2-(diethylamino)-2-oxoethyl] 4-[4-isocyano-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl] 4-[4-isocyano-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl] 4-[4-isocyano-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoate is [C-]#[N+]c1ccc(CCCC(=O)OCC(=O)N(CC)CC)c(NC(=O)C(C)c2cccc3ccccc23)c1.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl] 4-[4-isocyano-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoate?
The InChIKey is YINZZNJWAXBTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-5-33(6-2)28(34)20-37-29(35)16-10-13-23-17-18-24(31-4)19-27(23)32-30(36)21(3)25-15-9-12-22-11-7-8-14-26(22)25/h7-9,11-12,14-15,17-19,21H,5-6,10,13,16,20H2,1-3H3,(H,32,36).
What are the key properties of [2-(diethylamino)-2-oxoethyl] 4-[4-isocyano-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoate?
[2-(diethylamino)-2-oxoethyl] 4-[4-isocyano-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoate has a molecular weight of 499.61 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl] 4-[4-isocyano-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoate is sourced from PubChem (CID 20747681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).