ethyl N-(2-cyano-1-oxo-1,3-diphenylpropan-2-yl)-N-(ethoxycarbonylamino)carbamate

C22H23N3O5 — CID 134941137

IUPACethyl N-(2-cyano-1-oxo-1,3-diphenylpropan-2-yl)-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(C(=O)OCC)C(C#N)(Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C22H23N3O5/c1-3-29-20(27)24-25(21(28)30-4-2)22(16-23,15-17-11-7-5-8-12-17)19(26)18-13-9-6-10-14-18/h5-14H,3-4,15H2,1-2H3,(H,24,27)
InChIKeyPACHLEMIKKPMBK-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.49
Rot. Bonds7

About ethyl N-(2-cyano-1-oxo-1,3-diphenylpropan-2-yl)-N-(ethoxycarbonylamino)carbamate

ethyl N-(2-cyano-1-oxo-1,3-diphenylpropan-2-yl)-N-(ethoxycarbonylamino)carbamate (PubChem CID 134941137) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is ethyl N-(2-cyano-1-oxo-1,3-diphenylpropan-2-yl)-N-(ethoxycarbonylamino)carbamate.

Molecular Properties

Compound Nameethyl N-(2-cyano-1-oxo-1,3-diphenylpropan-2-yl)-N-(ethoxycarbonylamino)carbamate
PubChem CID134941137
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Nameethyl N-(2-cyano-1-oxo-1,3-diphenylpropan-2-yl)-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(C(=O)OCC)C(C#N)(Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C22H23N3O5/c1-3-29-20(27)24-25(21(28)30-4-2)22(16-23,15-17-11-7-5-8-12-17)19(26)18-13-9-6-10-14-18/h5-14H,3-4,15H2,1-2H3,(H,24,27)
InChIKeyPACHLEMIKKPMBK-UHFFFAOYSA-N
XLogP3.49
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-cyano-1-oxo-1,3-diphenylpropan-2-yl)-N-(ethoxycarbonylamino)carbamate?
The IUPAC name of ethyl N-(2-cyano-1-oxo-1,3-diphenylpropan-2-yl)-N-(ethoxycarbonylamino)carbamate (CID 134941137) is ethyl N-(2-cyano-1-oxo-1,3-diphenylpropan-2-yl)-N-(ethoxycarbonylamino)carbamate.
What is the SMILES notation for ethyl N-(2-cyano-1-oxo-1,3-diphenylpropan-2-yl)-N-(ethoxycarbonylamino)carbamate?
The canonical SMILES for ethyl N-(2-cyano-1-oxo-1,3-diphenylpropan-2-yl)-N-(ethoxycarbonylamino)carbamate is CCOC(=O)NN(C(=O)OCC)C(C#N)(Cc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of ethyl N-(2-cyano-1-oxo-1,3-diphenylpropan-2-yl)-N-(ethoxycarbonylamino)carbamate?
The InChIKey is PACHLEMIKKPMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-3-29-20(27)24-25(21(28)30-4-2)22(16-23,15-17-11-7-5-8-12-17)19(26)18-13-9-6-10-14-18/h5-14H,3-4,15H2,1-2H3,(H,24,27).
What are the key properties of ethyl N-(2-cyano-1-oxo-1,3-diphenylpropan-2-yl)-N-(ethoxycarbonylamino)carbamate?
ethyl N-(2-cyano-1-oxo-1,3-diphenylpropan-2-yl)-N-(ethoxycarbonylamino)carbamate has a molecular weight of 409.44 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-cyano-1-oxo-1,3-diphenylpropan-2-yl)-N-(ethoxycarbonylamino)carbamate is sourced from PubChem (CID 134941137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).