N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]oxolane-2-carboxamide

C15H17N3O3 — CID 108924019

IUPACN-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]oxolane-2-carboxamide
SMILESN#CCC(=O)Nc1cccc(CNC(=O)C2CCCO2)c1
InChIInChI=1S/C15H17N3O3/c16-7-6-14(19)18-12-4-1-3-11(9-12)10-17-15(20)13-5-2-8-21-13/h1,3-4,9,13H,2,5-6,8,10H2,(H,17,20)(H,18,19)
InChIKeyXAOQKVAWLQHYEH-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.33
Rot. Bonds5

About N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]oxolane-2-carboxamide

N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]oxolane-2-carboxamide (PubChem CID 108924019) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]oxolane-2-carboxamide
PubChem CID108924019
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC NameN-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]oxolane-2-carboxamide
SMILESN#CCC(=O)Nc1cccc(CNC(=O)C2CCCO2)c1
InChIInChI=1S/C15H17N3O3/c16-7-6-14(19)18-12-4-1-3-11(9-12)10-17-15(20)13-5-2-8-21-13/h1,3-4,9,13H,2,5-6,8,10H2,(H,17,20)(H,18,19)
InChIKeyXAOQKVAWLQHYEH-UHFFFAOYSA-N
XLogP1.33
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(methylaminomethyl)phenyl]oxolane-2-carboxamide
CID 43601839
N-[2-(3-cyanoanilino)-2-oxoethyl]oxolane-2-carboxamide
CID 113001915
N-[[3-[(oxane-2-carbonylamino)methyl]phenyl]methyl]oxane-2-carboxamide
CID 127697163
2-cyano-N-[3-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetamide
CID 108924219
N-[[3-(phenylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide
CID 46475223
N-[[3-(hydroxymethyl)phenyl]methyl]oxolane-2-carboxamide
CID 63311174
N-[3-[(4-aminobutanoylamino)methyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 119305213
N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119752027
N-[(3-chlorophenyl)methyl]oxolane-2-carboxamide
CID 2971265
N-[3-[[(3-methylphenyl)methylcarbamoylamino]methyl]phenyl]oxolane-2-carboxamide
CID 47758963
4-[[3-(oxolane-2-carbonylamino)phenyl]methylcarbamoyl]benzoic acid
CID 119182538
2-cyano-N-[[3-[(2-cyclohexylacetyl)amino]phenyl]methyl]acetamide
CID 108924164

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]oxolane-2-carboxamide?
The IUPAC name of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]oxolane-2-carboxamide (CID 108924019) is N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]oxolane-2-carboxamide?
The canonical SMILES for N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]oxolane-2-carboxamide is N#CCC(=O)Nc1cccc(CNC(=O)C2CCCO2)c1.
What is the InChIKey of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]oxolane-2-carboxamide?
The InChIKey is XAOQKVAWLQHYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c16-7-6-14(19)18-12-4-1-3-11(9-12)10-17-15(20)13-5-2-8-21-13/h1,3-4,9,13H,2,5-6,8,10H2,(H,17,20)(H,18,19).
What are the key properties of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]oxolane-2-carboxamide?
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]oxolane-2-carboxamide has a molecular weight of 287.32 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 108924019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).