N,N-bis(cyanomethyl)-3-phenoxypropanamide

C13H13N3O2 — CID 60592055

IUPACN,N-bis(cyanomethyl)-3-phenoxypropanamide
SMILESN#CCN(CC#N)C(=O)CCOc1ccccc1
InChIInChI=1S/C13H13N3O2/c14-7-9-16(10-8-15)13(17)6-11-18-12-4-2-1-3-5-12/h1-5H,6,9-11H2
InChIKeyLQHWAMABZOVAGD-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.33
Rot. Bonds6

About N,N-bis(cyanomethyl)-3-phenoxypropanamide

N,N-bis(cyanomethyl)-3-phenoxypropanamide (PubChem CID 60592055) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-3-phenoxypropanamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-3-phenoxypropanamide
PubChem CID60592055
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC NameN,N-bis(cyanomethyl)-3-phenoxypropanamide
SMILESN#CCN(CC#N)C(=O)CCOc1ccccc1
InChIInChI=1S/C13H13N3O2/c14-7-9-16(10-8-15)13(17)6-11-18-12-4-2-1-3-5-12/h1-5H,6,9-11H2
InChIKeyLQHWAMABZOVAGD-UHFFFAOYSA-N
XLogP1.33
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.33
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)-2-phenoxyacetamide
CID 842502
3-(2-chlorophenoxy)-N,N-bis(cyanomethyl)propanamide
CID 60613497
N-(2-cyanoethyl)-N-cyclopropyl-3-phenoxypropanamide
CID 54997696
2-phenoxyethyl 4-[3-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-2,4,6-trioxo-5-[2-(2-phenoxyethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]butanoate
CID 157266473
N,N-bis(2-cyanoethyl)-2-(2-phenoxyethoxy)acetamide
CID 51095519
N-benzyl-N-(cyanomethyl)-3-(2-methylpropoxy)propanamide
CID 51087819
4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid
CID 54916538
2-[methyl(3-phenoxypropanoyl)amino]propanoic acid
CID 62626003
manganese;3-phenoxypropanoic acid;zirconium
CID 175105332
1-methoxy-5-phenoxypentan-3-one
CID 114998471
N,N-dimethyl-6-phenoxyhexanamide
CID 142596913
N-(3-cyanopropyl)-3-phenoxypropanamide
CID 62666822

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-3-phenoxypropanamide?
The IUPAC name of N,N-bis(cyanomethyl)-3-phenoxypropanamide (CID 60592055) is N,N-bis(cyanomethyl)-3-phenoxypropanamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-3-phenoxypropanamide?
The canonical SMILES for N,N-bis(cyanomethyl)-3-phenoxypropanamide is N#CCN(CC#N)C(=O)CCOc1ccccc1.
What is the InChIKey of N,N-bis(cyanomethyl)-3-phenoxypropanamide?
The InChIKey is LQHWAMABZOVAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c14-7-9-16(10-8-15)13(17)6-11-18-12-4-2-1-3-5-12/h1-5H,6,9-11H2.
What are the key properties of N,N-bis(cyanomethyl)-3-phenoxypropanamide?
N,N-bis(cyanomethyl)-3-phenoxypropanamide has a molecular weight of 243.27 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-3-phenoxypropanamide is sourced from PubChem (CID 60592055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).