2-[benzylcarbamoyl-(2-cyanoacetyl)amino]ethyl acetate

C15H17N3O4 — CID 22011121

IUPAC2-[benzylcarbamoyl-(2-cyanoacetyl)amino]ethyl acetate
SMILESCC(=O)OCCN(C(=O)CC#N)C(=O)NCc1ccccc1
InChIInChI=1S/C15H17N3O4/c1-12(19)22-10-9-18(14(20)7-8-16)15(21)17-11-13-5-3-2-4-6-13/h2-6H,7,9-11H2,1H3,(H,17,21)
InChIKeyGFQQANSQKHZPBT-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.20
Rot. Bonds6

About 2-[benzylcarbamoyl-(2-cyanoacetyl)amino]ethyl acetate

2-[benzylcarbamoyl-(2-cyanoacetyl)amino]ethyl acetate (PubChem CID 22011121) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[benzylcarbamoyl-(2-cyanoacetyl)amino]ethyl acetate.

Molecular Properties

Compound Name2-[benzylcarbamoyl-(2-cyanoacetyl)amino]ethyl acetate
PubChem CID22011121
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name2-[benzylcarbamoyl-(2-cyanoacetyl)amino]ethyl acetate
SMILESCC(=O)OCCN(C(=O)CC#N)C(=O)NCc1ccccc1
InChIInChI=1S/C15H17N3O4/c1-12(19)22-10-9-18(14(20)7-8-16)15(21)17-11-13-5-3-2-4-6-13/h2-6H,7,9-11H2,1H3,(H,17,21)
InChIKeyGFQQANSQKHZPBT-UHFFFAOYSA-N
XLogP1.20
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-N-(benzylcarbamoyl)acetamide
CID 108871331
sodium;N-benzyl-2-cyanoacetamide;hydride
CID 173433462
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea
CID 103746494
tert-butyl N-(2-aminoethyl)-N-(benzylcarbamoyl)carbamate
CID 108871353
3-benzyl-1-hydroxy-1-methylurea
CID 22900753
N-benzylacetamide;ethanamine
CID 22257034
2-[(2-amino-2-oxoethyl)carbamoyl-(benzylcarbamoyl)amino]acetic acid
CID 155490415
2-phenylethyl acetate
CID 7654
ethyl 2-[benzylcarbamoyl(methyl)amino]acetate
CID 10243836
ethyl N-[2,2-bis(benzylamino)-1-cyanoethenyl]carbamate
CID 3111963
benzene;ethyl N-benzylcarbamate
CID 67715166

Frequently Asked Questions

What is the IUPAC name of 2-[benzylcarbamoyl-(2-cyanoacetyl)amino]ethyl acetate?
The IUPAC name of 2-[benzylcarbamoyl-(2-cyanoacetyl)amino]ethyl acetate (CID 22011121) is 2-[benzylcarbamoyl-(2-cyanoacetyl)amino]ethyl acetate.
What is the SMILES notation for 2-[benzylcarbamoyl-(2-cyanoacetyl)amino]ethyl acetate?
The canonical SMILES for 2-[benzylcarbamoyl-(2-cyanoacetyl)amino]ethyl acetate is CC(=O)OCCN(C(=O)CC#N)C(=O)NCc1ccccc1.
What is the InChIKey of 2-[benzylcarbamoyl-(2-cyanoacetyl)amino]ethyl acetate?
The InChIKey is GFQQANSQKHZPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-12(19)22-10-9-18(14(20)7-8-16)15(21)17-11-13-5-3-2-4-6-13/h2-6H,7,9-11H2,1H3,(H,17,21).
What are the key properties of 2-[benzylcarbamoyl-(2-cyanoacetyl)amino]ethyl acetate?
2-[benzylcarbamoyl-(2-cyanoacetyl)amino]ethyl acetate has a molecular weight of 303.32 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzylcarbamoyl-(2-cyanoacetyl)amino]ethyl acetate is sourced from PubChem (CID 22011121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).