4-acetyl-2-[(4-benzylmorpholin-2-yl)methylamino]benzonitrile

C21H23N3O2 — CID 133465937

IUPAC4-acetyl-2-[(4-benzylmorpholin-2-yl)methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC2CN(Cc3ccccc3)CCO2)c1
InChIInChI=1S/C21H23N3O2/c1-16(25)18-7-8-19(12-22)21(11-18)23-13-20-15-24(9-10-26-20)14-17-5-3-2-4-6-17/h2-8,11,20,23H,9-10,13-15H2,1H3
InChIKeyUQGUEJWEAJXDTA-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.07
Rot. Bonds6

About 4-acetyl-2-[(4-benzylmorpholin-2-yl)methylamino]benzonitrile

4-acetyl-2-[(4-benzylmorpholin-2-yl)methylamino]benzonitrile (PubChem CID 133465937) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-acetyl-2-[(4-benzylmorpholin-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[(4-benzylmorpholin-2-yl)methylamino]benzonitrile
PubChem CID133465937
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name4-acetyl-2-[(4-benzylmorpholin-2-yl)methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC2CN(Cc3ccccc3)CCO2)c1
InChIInChI=1S/C21H23N3O2/c1-16(25)18-7-8-19(12-22)21(11-18)23-13-20-15-24(9-10-26-20)14-17-5-3-2-4-6-17/h2-8,11,20,23H,9-10,13-15H2,1H3
InChIKeyUQGUEJWEAJXDTA-UHFFFAOYSA-N
XLogP3.07
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-benzylmorpholin-2-yl)methyl]-3,5-dimethoxybenzamide
CID 17480503
(4-benzylmorpholin-2-yl)methylcarbamic acid
CID 21104645
N-[(4-benzylmorpholin-2-yl)methyl]-2-(4-methylphenyl)-2-oxoacetamide
CID 43064056
4-[(4-benzylmorpholin-2-yl)methoxy]benzoic acid
CID 67836991
N-[(4-benzylmorpholin-2-yl)methyl]-4-fluorobenzamide
CID 46522835
N-[(4-benzylmorpholin-2-yl)methyl]pyridine-4-carboxamide
CID 43019906
[(2R)-4-benzylmorpholin-2-yl]methyl benzoate
CID 54346550
4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 133466422
3-[[(4-benzylmorpholin-2-yl)methylamino]methyl]benzonitrile
CID 56810364
N-[(4-benzylmorpholin-2-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 42886737
3-[[2-(4-benzylmorpholin-2-yl)acetyl]amino]-4-methylbenzamide
CID 136529335
N-[(4-benzylmorpholin-2-yl)methyl]-2-(4-cyanophenoxy)acetamide
CID 24546062

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[(4-benzylmorpholin-2-yl)methylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[(4-benzylmorpholin-2-yl)methylamino]benzonitrile (CID 133465937) is 4-acetyl-2-[(4-benzylmorpholin-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[(4-benzylmorpholin-2-yl)methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[(4-benzylmorpholin-2-yl)methylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NCC2CN(Cc3ccccc3)CCO2)c1.
What is the InChIKey of 4-acetyl-2-[(4-benzylmorpholin-2-yl)methylamino]benzonitrile?
The InChIKey is UQGUEJWEAJXDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-16(25)18-7-8-19(12-22)21(11-18)23-13-20-15-24(9-10-26-20)14-17-5-3-2-4-6-17/h2-8,11,20,23H,9-10,13-15H2,1H3.
What are the key properties of 4-acetyl-2-[(4-benzylmorpholin-2-yl)methylamino]benzonitrile?
4-acetyl-2-[(4-benzylmorpholin-2-yl)methylamino]benzonitrile has a molecular weight of 349.43 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[(4-benzylmorpholin-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 133465937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).