[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate

C22H21N3O4 — CID 4305010

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCC(=O)NC2CCCc3ccccc32)cc1
InChIInChI=1S/C22H21N3O4/c23-13-12-20(26)24-17-10-8-16(9-11-17)22(28)29-14-21(27)25-19-7-3-5-15-4-1-2-6-18(15)19/h1-2,4,6,8-11,19H,3,5,7,12,14H2,(H,24,26)(H,25,27)
InChIKeyZYTQMSRUMYUJDN-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.89
Rot. Bonds6

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 4305010) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID4305010
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCC(=O)NC2CCCc3ccccc32)cc1
InChIInChI=1S/C22H21N3O4/c23-13-12-20(26)24-17-10-8-16(9-11-17)22(28)29-14-21(27)25-19-7-3-5-15-4-1-2-6-18(15)19/h1-2,4,6,8-11,19H,3,5,7,12,14H2,(H,24,26)(H,25,27)
InChIKeyZYTQMSRUMYUJDN-UHFFFAOYSA-N
XLogP2.89
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 4305010) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate is N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NC2CCCc3ccccc32)cc1.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is ZYTQMSRUMYUJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c23-13-12-20(26)24-17-10-8-16(9-11-17)22(28)29-14-21(27)25-19-7-3-5-15-4-1-2-6-18(15)19/h1-2,4,6,8-11,19H,3,5,7,12,14H2,(H,24,26)(H,25,27).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 391.43 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 4305010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).