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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Related Compounds

ethyl 2-methyl-3-oxo-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 132596281
ethyl N-(ethoxycarbonylamino)-N-(2-phenylpropan-2-yl)carbamate
CID 71506938
(2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-phenylpropanoic acid
CID 134841276
1-(2-cyano-1-oxo-1,3-diphenylpropan-2-yl)-1-methyl-3,3-di(propan-2-yl)urea
CID 102450183
ethyl N-(ethoxycarbonylamino)-N-(1-oxo-1-phenylpropan-2-yl)carbamate
CID 12734045
ethyl N-(ethoxycarbonylamino)-N-(1-oxo-2-phenylpropan-2-yl)carbamate
CID 102159157
ethyl N-[benzyl(tert-butyl)amino]carbamate
CID 142916028
2,2-dimethyl-1,3-diphenylpropan-1-one
CID 12892486
ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate
CID 175273324
ethyl N-(ethoxycarbonylamino)-N-[(2S)-2-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 139246635
[ethoxycarbonyl(propyl)amino] benzoate
CID 91465918
ethyl 2-cyano-2-hydroxy-4-phenylbutanoate
CID 139254749

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).