3-[4-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile

C27H32N4O3 — CID 74228852

IUPAC3-[4-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile
SMILESCC(=O)c1ccc(OCC2CN(Cc3ccc(N(CCC#N)CCC#N)cc3)CCO2)cc1C
InChIInChI=1S/C27H32N4O3/c1-21-17-25(9-10-27(21)22(2)32)34-20-26-19-30(15-16-33-26)18-23-5-7-24(8-6-23)31(13-3-11-28)14-4-12-29/h5-10,17,26H,3-4,13-16,18-20H2,1-2H3
InChIKeyWLJBHPHGELPGCC-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.11
Rot. Bonds11

About 3-[4-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile

3-[4-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile (PubChem CID 74228852) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-[4-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile
PubChem CID74228852
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name3-[4-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile
SMILESCC(=O)c1ccc(OCC2CN(Cc3ccc(N(CCC#N)CCC#N)cc3)CCO2)cc1C
InChIInChI=1S/C27H32N4O3/c1-21-17-25(9-10-27(21)22(2)32)34-20-26-19-30(15-16-33-26)18-23-5-7-24(8-6-23)31(13-3-11-28)14-4-12-29/h5-10,17,26H,3-4,13-16,18-20H2,1-2H3
InChIKeyWLJBHPHGELPGCC-UHFFFAOYSA-N
XLogP4.11
TPSA89.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 3-[4-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile with MolForge

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Related Compounds

methyl 5-[[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 74224101
3-[4-[[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile
CID 3739172
1-[2-methyl-4-[[4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]ethanone
CID 74225388
1-[4-[[4-[(5-bromofuran-2-yl)methyl]morpholin-2-yl]methoxy]-2-methylphenyl]ethanone
CID 74224273
4-[(4-benzylmorpholin-2-yl)methoxy]benzoic acid
CID 67836991
1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholine-4-carbonyl]cyclopropane-1-carboxamide
CID 3694705
1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-fluoren-9-ylideneethanone
CID 3790394
[3-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]methyl]phenyl] acetate
CID 3859572
1-[2-fluoro-4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]ethanone
CID 3771703
1-[4-[[4-(3-ethoxythiophene-2-carbonyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone
CID 3559114
4-ethyl-2-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]morpholine
CID 44581056
1-[4-[[4-(1H-indole-3-carbonyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone
CID 3840261

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile?
The IUPAC name of 3-[4-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile (CID 74228852) is 3-[4-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[4-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile?
The canonical SMILES for 3-[4-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile is CC(=O)c1ccc(OCC2CN(Cc3ccc(N(CCC#N)CCC#N)cc3)CCO2)cc1C.
What is the InChIKey of 3-[4-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile?
The InChIKey is WLJBHPHGELPGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-21-17-25(9-10-27(21)22(2)32)34-20-26-19-30(15-16-33-26)18-23-5-7-24(8-6-23)31(13-3-11-28)14-4-12-29/h5-10,17,26H,3-4,13-16,18-20H2,1-2H3.
What are the key properties of 3-[4-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile?
3-[4-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile has a molecular weight of 460.58 g/mol, XLogP of 4.11, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile is sourced from PubChem (CID 74228852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).