ethyl N-(1-diazenyl-1-phenylpropan-2-yl)carbamate

C12H17N3O2 — CID 54014897

IUPACethyl N-(1-diazenyl-1-phenylpropan-2-yl)carbamate
SMILES[H]/N=N/C(c1ccccc1)C(C)NC(=O)OCC
InChIInChI=1S/C12H17N3O2/c1-3-17-12(16)14-9(2)11(15-13)10-7-5-4-6-8-10/h4-9,11,13H,3H2,1-2H3,(H,14,16)/b15-13+
InChIKeyKUYGNAVJKWEXAC-FYWRMAATSA-N
MW235.29 g/mol
LogP2.89
Rot. Bonds5

About ethyl N-(1-diazenyl-1-phenylpropan-2-yl)carbamate

ethyl N-(1-diazenyl-1-phenylpropan-2-yl)carbamate (PubChem CID 54014897) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is ethyl N-(1-diazenyl-1-phenylpropan-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(1-diazenyl-1-phenylpropan-2-yl)carbamate
PubChem CID54014897
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Nameethyl N-(1-diazenyl-1-phenylpropan-2-yl)carbamate
SMILES[H]/N=N/C(c1ccccc1)C(C)NC(=O)OCC
InChIInChI=1S/C12H17N3O2/c1-3-17-12(16)14-9(2)11(15-13)10-7-5-4-6-8-10/h4-9,11,13H,3H2,1-2H3,(H,14,16)/b15-13+
InChIKeyKUYGNAVJKWEXAC-FYWRMAATSA-N
XLogP2.89
TPSA74.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(1S)-3-imino-2-oxo-1-phenylpropyl]carbamate
CID 57186789
ethyl N-[(R)-ethoxy(phenyl)methyl]carbamate
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ethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 7023599
ethyl N-[2-oxo-2-(1-phenylethylamino)ethyl]carbamate
CID 47187222
3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride
CID 174330958
ethyl N-[(4-methylphenyl)-phenylmethyl]carbamate
CID 50917501
ethyl N-[(1S)-3-oxo-1-phenyl-3-[[(1S)-1-phenylethyl]amino]propyl]carbamate
CID 126003498
ethyl N-[(Z)-[(2S)-2-phenylpropylidene]amino]carbamate
CID 7858390
ethyl N-[cyano(phenyl)methyl]carbamate
CID 60763548
[(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-2-phenylacetate
CID 91750971
[(1S,2R)-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 3-ethoxy-3-iminopropanoate
CID 57056570
ethyl N-[[(1S)-1-phenylethyl]amino]carbamate
CID 76967986

Frequently Asked Questions

What is the IUPAC name of ethyl N-(1-diazenyl-1-phenylpropan-2-yl)carbamate?
The IUPAC name of ethyl N-(1-diazenyl-1-phenylpropan-2-yl)carbamate (CID 54014897) is ethyl N-(1-diazenyl-1-phenylpropan-2-yl)carbamate.
What is the SMILES notation for ethyl N-(1-diazenyl-1-phenylpropan-2-yl)carbamate?
The canonical SMILES for ethyl N-(1-diazenyl-1-phenylpropan-2-yl)carbamate is [H]/N=N/C(c1ccccc1)C(C)NC(=O)OCC.
What is the InChIKey of ethyl N-(1-diazenyl-1-phenylpropan-2-yl)carbamate?
The InChIKey is KUYGNAVJKWEXAC-FYWRMAATSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-17-12(16)14-9(2)11(15-13)10-7-5-4-6-8-10/h4-9,11,13H,3H2,1-2H3,(H,14,16)/b15-13+.
What are the key properties of ethyl N-(1-diazenyl-1-phenylpropan-2-yl)carbamate?
ethyl N-(1-diazenyl-1-phenylpropan-2-yl)carbamate has a molecular weight of 235.29 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1-diazenyl-1-phenylpropan-2-yl)carbamate is sourced from PubChem (CID 54014897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).