N-benzyl-2-cyano-N-[(4-methoxyphenyl)carbamoyl]acetamide

C18H17N3O3 — CID 2822857

IUPACN-benzyl-2-cyano-N-[(4-methoxyphenyl)carbamoyl]acetamide
SMILESCOc1ccc(NC(=O)N(Cc2ccccc2)C(=O)CC#N)cc1
InChIInChI=1S/C18H17N3O3/c1-24-16-9-7-15(8-10-16)20-18(23)21(17(22)11-12-19)13-14-5-3-2-4-6-14/h2-10H,11,13H2,1H3,(H,20,23)
InChIKeyIISDGIRJFZNJLG-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.17
Rot. Bonds5

About N-benzyl-2-cyano-N-[(4-methoxyphenyl)carbamoyl]acetamide

N-benzyl-2-cyano-N-[(4-methoxyphenyl)carbamoyl]acetamide (PubChem CID 2822857) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-benzyl-2-cyano-N-[(4-methoxyphenyl)carbamoyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-cyano-N-[(4-methoxyphenyl)carbamoyl]acetamide
PubChem CID2822857
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-benzyl-2-cyano-N-[(4-methoxyphenyl)carbamoyl]acetamide
SMILESCOc1ccc(NC(=O)N(Cc2ccccc2)C(=O)CC#N)cc1
InChIInChI=1S/C18H17N3O3/c1-24-16-9-7-15(8-10-16)20-18(23)21(17(22)11-12-19)13-14-5-3-2-4-6-14/h2-10H,11,13H2,1H3,(H,20,23)
InChIKeyIISDGIRJFZNJLG-UHFFFAOYSA-N
XLogP3.17
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-cyano-N-[(4-methoxyphenyl)carbamoyl]acetamide?
The IUPAC name of N-benzyl-2-cyano-N-[(4-methoxyphenyl)carbamoyl]acetamide (CID 2822857) is N-benzyl-2-cyano-N-[(4-methoxyphenyl)carbamoyl]acetamide.
What is the SMILES notation for N-benzyl-2-cyano-N-[(4-methoxyphenyl)carbamoyl]acetamide?
The canonical SMILES for N-benzyl-2-cyano-N-[(4-methoxyphenyl)carbamoyl]acetamide is COc1ccc(NC(=O)N(Cc2ccccc2)C(=O)CC#N)cc1.
What is the InChIKey of N-benzyl-2-cyano-N-[(4-methoxyphenyl)carbamoyl]acetamide?
The InChIKey is IISDGIRJFZNJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-24-16-9-7-15(8-10-16)20-18(23)21(17(22)11-12-19)13-14-5-3-2-4-6-14/h2-10H,11,13H2,1H3,(H,20,23).
What are the key properties of N-benzyl-2-cyano-N-[(4-methoxyphenyl)carbamoyl]acetamide?
N-benzyl-2-cyano-N-[(4-methoxyphenyl)carbamoyl]acetamide has a molecular weight of 323.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-cyano-N-[(4-methoxyphenyl)carbamoyl]acetamide is sourced from PubChem (CID 2822857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).