N-[4-(cyanomethyl)phenyl]-4-(oxolan-2-ylmethoxy)benzamide

C20H20N2O3 — CID 78811024

IUPACN-[4-(cyanomethyl)phenyl]-4-(oxolan-2-ylmethoxy)benzamide
SMILESN#CCc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1
InChIInChI=1S/C20H20N2O3/c21-12-11-15-3-7-17(8-4-15)22-20(23)16-5-9-18(10-6-16)25-14-19-2-1-13-24-19/h3-10,19H,1-2,11,13-14H2,(H,22,23)
InChIKeyHMLCCTNTFZFUFD-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.56
Rot. Bonds6

About N-[4-(cyanomethyl)phenyl]-4-(oxolan-2-ylmethoxy)benzamide

N-[4-(cyanomethyl)phenyl]-4-(oxolan-2-ylmethoxy)benzamide (PubChem CID 78811024) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-4-(oxolan-2-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-4-(oxolan-2-ylmethoxy)benzamide
PubChem CID78811024
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC NameN-[4-(cyanomethyl)phenyl]-4-(oxolan-2-ylmethoxy)benzamide
SMILESN#CCc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1
InChIInChI=1S/C20H20N2O3/c21-12-11-15-3-7-17(8-4-15)22-20(23)16-5-9-18(10-6-16)25-14-19-2-1-13-24-19/h3-10,19H,1-2,11,13-14H2,(H,22,23)
InChIKeyHMLCCTNTFZFUFD-UHFFFAOYSA-N
XLogP3.56
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 40642293
4-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]benzamide
CID 4786441
4-methyl-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 4957909
methyl 4-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 17222269
4-(2-methoxyethoxy)-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 40796712
2-[4-(oxan-2-ylmethoxy)phenyl]acetonitrile
CID 43422058
N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-phenylbenzamide
CID 9294955
N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pyridine-4-carboxamide
CID 7447165
4-[[(2S)-oxolan-2-yl]methoxy]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 7987635
4-(oxolan-2-ylmethoxy)-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 16580872
4-(oxolan-2-ylmethoxy)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 4795558
N-[4-(oxolan-2-ylmethoxy)phenyl]-4-(2-phenylethoxy)benzamide
CID 4957999

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-4-(oxolan-2-ylmethoxy)benzamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-4-(oxolan-2-ylmethoxy)benzamide (CID 78811024) is N-[4-(cyanomethyl)phenyl]-4-(oxolan-2-ylmethoxy)benzamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-4-(oxolan-2-ylmethoxy)benzamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-4-(oxolan-2-ylmethoxy)benzamide is N#CCc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-4-(oxolan-2-ylmethoxy)benzamide?
The InChIKey is HMLCCTNTFZFUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c21-12-11-15-3-7-17(8-4-15)22-20(23)16-5-9-18(10-6-16)25-14-19-2-1-13-24-19/h3-10,19H,1-2,11,13-14H2,(H,22,23).
What are the key properties of N-[4-(cyanomethyl)phenyl]-4-(oxolan-2-ylmethoxy)benzamide?
N-[4-(cyanomethyl)phenyl]-4-(oxolan-2-ylmethoxy)benzamide has a molecular weight of 336.39 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-4-(oxolan-2-ylmethoxy)benzamide is sourced from PubChem (CID 78811024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).