cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C15H16N4O3 — CID 87926752

IUPACcyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCN(C#N)C(=O)C(Cc1ccccc1)NC(=O)OCC#N
InChIInChI=1S/C15H16N4O3/c1-2-19(11-17)14(20)13(18-15(21)22-9-8-16)10-12-6-4-3-5-7-12/h3-7,13H,2,9-10H2,1H3,(H,18,21)
InChIKeyOZJSUZHDFQVWNI-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.18
Rot. Bonds6

About cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 87926752) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namecyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID87926752
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Namecyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCN(C#N)C(=O)C(Cc1ccccc1)NC(=O)OCC#N
InChIInChI=1S/C15H16N4O3/c1-2-19(11-17)14(20)13(18-15(21)22-9-8-16)10-12-6-4-3-5-7-12/h3-7,13H,2,9-10H2,1H3,(H,18,21)
InChIKeyOZJSUZHDFQVWNI-UHFFFAOYSA-N
XLogP1.18
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide
CID 87926831
benzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 74348646
N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[[(1S)-1-phenylethyl]carbamoylamino]propanamide
CID 87926952
2-acetamido-N-cyano-N-ethyl-3-(4-hydroxyphenyl)propanamide
CID 87927918
cyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 87927155
N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(4-phenoxyphenyl)carbamoylamino]propanamide
CID 87927796
prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 42637951
butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54291526
ethyl N-(1-hydrazinyl-1-oxo-3-phenylpropan-2-yl)carbamate
CID 102520251
cyanomethyl (2S)-2-amino-3-phenylpropanoate
CID 54189157
N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(4-methylphenyl)methylcarbamoylamino]propanamide
CID 87927857
methyl N-[(2R)-1-(methoxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10682227

Frequently Asked Questions

What is the IUPAC name of cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 87926752) is cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCN(C#N)C(=O)C(Cc1ccccc1)NC(=O)OCC#N.
What is the InChIKey of cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is OZJSUZHDFQVWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-2-19(11-17)14(20)13(18-15(21)22-9-8-16)10-12-6-4-3-5-7-12/h3-7,13H,2,9-10H2,1H3,(H,18,21).
What are the key properties of cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 300.32 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 87926752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).