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

C8H11N3O2 — CID 4187434

IUPACN,N-bis(cyanomethyl)-2-ethoxyacetamide
SMILESCCOCC(=O)N(CC#N)CC#N
InChIInChI=1S/C8H11N3O2/c1-2-13-7-8(12)11(5-3-9)6-4-10/h2,5-7H2,1H3
InChIKeyPYZSQVRVKFAWOK-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.10
Rot. Bonds5

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

N,N-bis(cyanomethyl)-2-ethoxyacetamide (PubChem CID 4187434) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-2-ethoxyacetamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-2-ethoxyacetamide
PubChem CID4187434
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC NameN,N-bis(cyanomethyl)-2-ethoxyacetamide
SMILESCCOCC(=O)N(CC#N)CC#N
InChIInChI=1S/C8H11N3O2/c1-2-13-7-8(12)11(5-3-9)6-4-10/h2,5-7H2,1H3
InChIKeyPYZSQVRVKFAWOK-UHFFFAOYSA-N
XLogP-0.10
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.10
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

2-ethoxy-N-ethyl-N-prop-2-ynylacetamide
CID 78970728
N-(cyanomethyl)-N-ethylacetamide
CID 14023628
N-(cyanomethyl)-N-(2-oxoethyl)propanamide;methoxymethane
CID 144792557
2-[2-(diethylamino)-2-oxoethoxy]-N,N-diethylacetamide
CID 12729092
N,N-bis(cyanomethyl)-2-phenoxyacetamide
CID 842502
2-ethoxy-N,N-bis(2-methoxyethyl)acetamide
CID 60636441
N,N-bis(cyanomethyl)-2-[4-(4-methylphenoxy)phenoxy]acetamide
CID 60613009
2-ethoxy-N-hexadecyl-N-tetradecylacetamide
CID 170646131
N-butyl-2-ethoxy-N-ethylacetamide
CID 4277867
N-(cyanomethyl)-4-ethoxy-N-methylbutanamide
CID 78915918
1,1-bis(cyanomethyl)-3,3-dimethylurea
CID 116653848
N-(cyanomethyl)-N-ethyl-2-(2-methoxyphenoxy)acetamide
CID 94689354

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-2-ethoxyacetamide?
The IUPAC name of N,N-bis(cyanomethyl)-2-ethoxyacetamide (CID 4187434) is N,N-bis(cyanomethyl)-2-ethoxyacetamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-2-ethoxyacetamide?
The canonical SMILES for N,N-bis(cyanomethyl)-2-ethoxyacetamide is CCOCC(=O)N(CC#N)CC#N.
What is the InChIKey of N,N-bis(cyanomethyl)-2-ethoxyacetamide?
The InChIKey is PYZSQVRVKFAWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-2-13-7-8(12)11(5-3-9)6-4-10/h2,5-7H2,1H3.
What are the key properties of N,N-bis(cyanomethyl)-2-ethoxyacetamide?
N,N-bis(cyanomethyl)-2-ethoxyacetamide has a molecular weight of 181.19 g/mol, XLogP of -0.10, 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-ethoxyacetamide is sourced from PubChem (CID 4187434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).