3-methoxy-4-[4-(2-methyl-6-phenylmorpholin-4-yl)-4-oxobutoxy]benzonitrile

C23H26N2O4 — CID 47914800

IUPAC3-methoxy-4-[4-(2-methyl-6-phenylmorpholin-4-yl)-4-oxobutoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCCCC(=O)N1CC(C)OC(c2ccccc2)C1
InChIInChI=1S/C23H26N2O4/c1-17-15-25(16-22(29-17)19-7-4-3-5-8-19)23(26)9-6-12-28-20-11-10-18(14-24)13-21(20)27-2/h3-5,7-8,10-11,13,17,22H,6,9,12,15-16H2,1-2H3
InChIKeyPGPFCUJKEGIKQR-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.71
Rot. Bonds7

About 3-methoxy-4-[4-(2-methyl-6-phenylmorpholin-4-yl)-4-oxobutoxy]benzonitrile

3-methoxy-4-[4-(2-methyl-6-phenylmorpholin-4-yl)-4-oxobutoxy]benzonitrile (PubChem CID 47914800) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-methoxy-4-[4-(2-methyl-6-phenylmorpholin-4-yl)-4-oxobutoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[4-(2-methyl-6-phenylmorpholin-4-yl)-4-oxobutoxy]benzonitrile
PubChem CID47914800
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name3-methoxy-4-[4-(2-methyl-6-phenylmorpholin-4-yl)-4-oxobutoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCCCC(=O)N1CC(C)OC(c2ccccc2)C1
InChIInChI=1S/C23H26N2O4/c1-17-15-25(16-22(29-17)19-7-4-3-5-8-19)23(26)9-6-12-28-20-11-10-18(14-24)13-21(20)27-2/h3-5,7-8,10-11,13,17,22H,6,9,12,15-16H2,1-2H3
InChIKeyPGPFCUJKEGIKQR-UHFFFAOYSA-N
XLogP3.71
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile
CID 55713245
1-(2-methyl-6-phenylmorpholin-4-yl)-4-(2-phenylethoxy)butan-1-one
CID 47914931
1-(2-methyl-6-phenylmorpholin-4-yl)-2-phenoxyethanone
CID 47914743
4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
CID 46471092
3-methoxy-4-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutoxy]benzonitrile
CID 55718459
3-(3-methoxyphenyl)-1-(2-methyl-6-phenylmorpholin-4-yl)propan-1-one
CID 47914001
4-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
CID 55718497
1-(2,6-dimethylmorpholin-4-yl)-4-(2-methylphenoxy)butan-1-one
CID 127115825
1-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 95583655
4-(4-cyano-2-methoxyphenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 46469598
3-methoxy-4-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butoxy]benzonitrile
CID 55719300
1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55779180

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[4-(2-methyl-6-phenylmorpholin-4-yl)-4-oxobutoxy]benzonitrile?
The IUPAC name of 3-methoxy-4-[4-(2-methyl-6-phenylmorpholin-4-yl)-4-oxobutoxy]benzonitrile (CID 47914800) is 3-methoxy-4-[4-(2-methyl-6-phenylmorpholin-4-yl)-4-oxobutoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[4-(2-methyl-6-phenylmorpholin-4-yl)-4-oxobutoxy]benzonitrile?
The canonical SMILES for 3-methoxy-4-[4-(2-methyl-6-phenylmorpholin-4-yl)-4-oxobutoxy]benzonitrile is COc1cc(C#N)ccc1OCCCC(=O)N1CC(C)OC(c2ccccc2)C1.
What is the InChIKey of 3-methoxy-4-[4-(2-methyl-6-phenylmorpholin-4-yl)-4-oxobutoxy]benzonitrile?
The InChIKey is PGPFCUJKEGIKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-17-15-25(16-22(29-17)19-7-4-3-5-8-19)23(26)9-6-12-28-20-11-10-18(14-24)13-21(20)27-2/h3-5,7-8,10-11,13,17,22H,6,9,12,15-16H2,1-2H3.
What are the key properties of 3-methoxy-4-[4-(2-methyl-6-phenylmorpholin-4-yl)-4-oxobutoxy]benzonitrile?
3-methoxy-4-[4-(2-methyl-6-phenylmorpholin-4-yl)-4-oxobutoxy]benzonitrile has a molecular weight of 394.47 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[4-(2-methyl-6-phenylmorpholin-4-yl)-4-oxobutoxy]benzonitrile is sourced from PubChem (CID 47914800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).