N,N-bis(cyanomethyl)-2-phenoxyacetamide

C12H11N3O2 — CID 842502

IUPACN,N-bis(cyanomethyl)-2-phenoxyacetamide
SMILESN#CCN(CC#N)C(=O)COc1ccccc1
InChIInChI=1S/C12H11N3O2/c13-6-8-15(9-7-14)12(16)10-17-11-4-2-1-3-5-11/h1-5H,8-10H2
InChIKeyUGBPFCQGOMLZMC-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.94
Rot. Bonds5

About N,N-bis(cyanomethyl)-2-phenoxyacetamide

N,N-bis(cyanomethyl)-2-phenoxyacetamide (PubChem CID 842502) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-2-phenoxyacetamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-2-phenoxyacetamide
PubChem CID842502
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC NameN,N-bis(cyanomethyl)-2-phenoxyacetamide
SMILESN#CCN(CC#N)C(=O)COc1ccccc1
InChIInChI=1S/C12H11N3O2/c13-6-8-15(9-7-14)12(16)10-17-11-4-2-1-3-5-11/h1-5H,8-10H2
InChIKeyUGBPFCQGOMLZMC-UHFFFAOYSA-N
XLogP0.94
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(cyanomethyl)-3-phenoxypropanamide
CID 60592055
N,N-bis(cyanomethyl)-2-[4-(4-methylphenoxy)phenoxy]acetamide
CID 60613009
2-[carboxymethyl-(2-phenoxyacetyl)amino]acetic acid
CID 63651467
N-(2-cyanoethyl)-N-(2-methylpropyl)-2-phenoxyacetamide
CID 60654576
N-(2-cyanoethyl)-2-phenoxy-N-propan-2-ylacetamide
CID 60977397
N,N-dibutyl-2-phenoxyacetamide
CID 4074500
N-(cyanomethyl)-N-ethyl-2-(2-methoxyphenoxy)acetamide
CID 94689354
N,N-bis(2-cyanoethyl)-2-(2-phenoxyethoxy)acetamide
CID 51095519
3-[carboxymethyl-(2-phenoxyacetyl)amino]propanoic acid
CID 82325257
phenyl N-benzyl-N-(cyanomethyl)carbamate
CID 61357041
3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid
CID 61007797
3-[2-hydroxyethyl-(2-phenoxyacetyl)amino]propanoic acid
CID 82325255

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-2-phenoxyacetamide?
The IUPAC name of N,N-bis(cyanomethyl)-2-phenoxyacetamide (CID 842502) is N,N-bis(cyanomethyl)-2-phenoxyacetamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-2-phenoxyacetamide?
The canonical SMILES for N,N-bis(cyanomethyl)-2-phenoxyacetamide is N#CCN(CC#N)C(=O)COc1ccccc1.
What is the InChIKey of N,N-bis(cyanomethyl)-2-phenoxyacetamide?
The InChIKey is UGBPFCQGOMLZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c13-6-8-15(9-7-14)12(16)10-17-11-4-2-1-3-5-11/h1-5H,8-10H2.
What are the key properties of N,N-bis(cyanomethyl)-2-phenoxyacetamide?
N,N-bis(cyanomethyl)-2-phenoxyacetamide has a molecular weight of 229.24 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-2-phenoxyacetamide is sourced from PubChem (CID 842502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).