N-benzyl-4-cyano-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide

C28H27N3O3 — CID 46056725

IUPACN-benzyl-4-cyano-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
SMILESN#Cc1ccc(C(=O)N(Cc2ccccc2)c2cccc(CC(=O)NCC3CCCO3)c2)cc1
InChIInChI=1S/C28H27N3O3/c29-18-21-11-13-24(14-12-21)28(33)31(20-22-6-2-1-3-7-22)25-9-4-8-23(16-25)17-27(32)30-19-26-10-5-15-34-26/h1-4,6-9,11-14,16,26H,5,10,15,17,19-20H2,(H,30,32)
InChIKeyDXJVTSAWSWIFDM-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.24
Rot. Bonds8

About N-benzyl-4-cyano-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide

N-benzyl-4-cyano-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide (PubChem CID 46056725) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-benzyl-4-cyano-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-cyano-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
PubChem CID46056725
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC NameN-benzyl-4-cyano-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
SMILESN#Cc1ccc(C(=O)N(Cc2ccccc2)c2cccc(CC(=O)NCC3CCCO3)c2)cc1
InChIInChI=1S/C28H27N3O3/c29-18-21-11-13-24(14-12-21)28(33)31(20-22-6-2-1-3-7-22)25-9-4-8-23(16-25)17-27(32)30-19-26-10-5-15-34-26/h1-4,6-9,11-14,16,26H,5,10,15,17,19-20H2,(H,30,32)
InChIKeyDXJVTSAWSWIFDM-UHFFFAOYSA-N
XLogP4.24
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
CID 46057014
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 42859509
N-benzyl-2,4-dichloro-N-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
CID 42852869
3-fluoro-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide
CID 93329337
2-(3-iodophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 97077481
2-[4-[benzyl-(2-methoxyacetyl)amino]phenyl]-N-(oxolan-2-ylmethyl)acetamide
CID 42852868
1-N-benzyl-2-N-(oxolan-2-ylmethyl)-1-N-phenylcyclopropane-1,2-dicarboxamide
CID 109133594
N-[(3-fluorophenyl)methyl]-3-methoxy-N-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide
CID 93291337
2-[(4-cyanobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 43013852
N'-benzyl-N'-methyl-N-(oxolan-2-ylmethyl)propanediamide
CID 108943617
2-(3-cyanoanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 108994419
3-(4-cyanoanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 109015978

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-cyano-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide?
The IUPAC name of N-benzyl-4-cyano-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide (CID 46056725) is N-benzyl-4-cyano-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide.
What is the SMILES notation for N-benzyl-4-cyano-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide?
The canonical SMILES for N-benzyl-4-cyano-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide is N#Cc1ccc(C(=O)N(Cc2ccccc2)c2cccc(CC(=O)NCC3CCCO3)c2)cc1.
What is the InChIKey of N-benzyl-4-cyano-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide?
The InChIKey is DXJVTSAWSWIFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c29-18-21-11-13-24(14-12-21)28(33)31(20-22-6-2-1-3-7-22)25-9-4-8-23(16-25)17-27(32)30-19-26-10-5-15-34-26/h1-4,6-9,11-14,16,26H,5,10,15,17,19-20H2,(H,30,32).
What are the key properties of N-benzyl-4-cyano-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide?
N-benzyl-4-cyano-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide has a molecular weight of 453.54 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-cyano-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide is sourced from PubChem (CID 46056725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).