N-[2-(4-chlorophenyl)ethyl]-N'-(cyanomethyl)oxamide

C12H12ClN3O2 — CID 61380619

IUPACN-[2-(4-chlorophenyl)ethyl]-N'-(cyanomethyl)oxamide
SMILESN#CCNC(=O)C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3O2/c13-10-3-1-9(2-4-10)5-7-15-11(17)12(18)16-8-6-14/h1-4H,5,7-8H2,(H,15,17)(H,16,18)
InChIKeyYFEYXKRVUKXVPD-UHFFFAOYSA-N
MW265.70 g/mol
LogP0.64
Rot. Bonds4

About N-[2-(4-chlorophenyl)ethyl]-N'-(cyanomethyl)oxamide

N-[2-(4-chlorophenyl)ethyl]-N'-(cyanomethyl)oxamide (PubChem CID 61380619) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-N'-(cyanomethyl)oxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-N'-(cyanomethyl)oxamide
PubChem CID61380619
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-N'-(cyanomethyl)oxamide
SMILESN#CCNC(=O)C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3O2/c13-10-3-1-9(2-4-10)5-7-15-11(17)12(18)16-8-6-14/h1-4H,5,7-8H2,(H,15,17)(H,16,18)
InChIKeyYFEYXKRVUKXVPD-UHFFFAOYSA-N
XLogP0.64
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-(cyanomethyl)acetamide
CID 4630629
N'-(cyanomethyl)-N-(2-thiophen-3-ylethyl)oxamide
CID 61477384
2-(4-chlorophenyl)ethylcarbamic acid
CID 57014413
N'-(2-amino-2-sulfanylideneethyl)-N-[2-(4-chlorophenyl)ethyl]oxamide
CID 61380460
N'-[2-(4-chlorophenyl)ethyl]-N-(3-ethoxypropyl)oxamide
CID 125144861
3-(4-chlorophenyl)-N-[2-(4-methylphenyl)ethyl]-2-oxopropanamide
CID 146701430
N'-(4-tert-butylphenyl)-N-[2-(4-chlorophenyl)ethyl]oxamide
CID 108985809
1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)urea
CID 47133600
methyl 2-[[2-[2-(4-chlorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate
CID 108985817
N-[2-(4-chlorophenyl)ethyl]-N'-[(2-chlorophenyl)methyl]oxamide
CID 18588832
N-[2-(4-chlorophenyl)ethyl]-2-cyano-2-phenylacetamide
CID 62878231
N-[2-(4-chlorophenyl)ethyl]-N'-[4-(dimethylamino)phenyl]oxamide
CID 7585522

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N'-(cyanomethyl)oxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N'-(cyanomethyl)oxamide (CID 61380619) is N-[2-(4-chlorophenyl)ethyl]-N'-(cyanomethyl)oxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-N'-(cyanomethyl)oxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-N'-(cyanomethyl)oxamide is N#CCNC(=O)C(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-N'-(cyanomethyl)oxamide?
The InChIKey is YFEYXKRVUKXVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c13-10-3-1-9(2-4-10)5-7-15-11(17)12(18)16-8-6-14/h1-4H,5,7-8H2,(H,15,17)(H,16,18).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-N'-(cyanomethyl)oxamide?
N-[2-(4-chlorophenyl)ethyl]-N'-(cyanomethyl)oxamide has a molecular weight of 265.70 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-N'-(cyanomethyl)oxamide is sourced from PubChem (CID 61380619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).