[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C22H17N3O4 — CID 3632230

IUPAC[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H17N3O4/c23-12-11-20(26)24-18-8-6-16(7-9-18)22(28)29-14-21(27)25-19-10-5-15-3-1-2-4-17(15)13-19/h1-10,13H,11,14H2,(H,24,26)(H,25,27)
InChIKeyDTKJICCBAFIJHV-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.49
Rot. Bonds6

About [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 3632230) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID3632230
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H17N3O4/c23-12-11-20(26)24-18-8-6-16(7-9-18)22(28)29-14-21(27)25-19-10-5-15-3-1-2-4-17(15)13-19/h1-10,13H,11,14H2,(H,24,26)(H,25,27)
InChIKeyDTKJICCBAFIJHV-UHFFFAOYSA-N
XLogP3.49
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 689910
CID 689910
CID 10499446
CID 10499446
CID 3110120
CID 3110120
CID 2371360
CID 2371360
CID 2431002
CID 2431002
CID 4305010
CID 4305010
CID 4344299
CID 4344299
CID 4842653
CID 4842653
CID 7654095
CID 7654095
CID 9888873
CID 9888873
CID 10173217
CID 10173217
CID 10173634
CID 10173634

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 3632230) is [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc3ccccc3c2)cc1.
What is the InChIKey of [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is DTKJICCBAFIJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c23-12-11-20(26)24-18-8-6-16(7-9-18)22(28)29-14-21(27)25-19-10-5-15-3-1-2-4-17(15)13-19/h1-10,13H,11,14H2,(H,24,26)(H,25,27).
What are the key properties of [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 387.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 3632230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).