6-[(2-methyl-3-morpholin-4-ylbutan-2-yl)amino]-2,2-diphenylhexanenitrile

C27H37N3O — CID 87829573

IUPAC6-[(2-methyl-3-morpholin-4-ylbutan-2-yl)amino]-2,2-diphenylhexanenitrile
SMILESCC(N1CCOCC1)C(C)(C)NCCCCC(C#N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H37N3O/c1-23(30-18-20-31-21-19-30)26(2,3)29-17-11-10-16-27(22-28,24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-9,12-15,23,29H,10-11,16-21H2,1-3H3
InChIKeyKIPCWHROEWWRIH-UHFFFAOYSA-N
MW419.61 g/mol
LogP4.76
Rot. Bonds10

About 6-[(2-methyl-3-morpholin-4-ylbutan-2-yl)amino]-2,2-diphenylhexanenitrile

6-[(2-methyl-3-morpholin-4-ylbutan-2-yl)amino]-2,2-diphenylhexanenitrile (PubChem CID 87829573) has the molecular formula C27H37N3O and a molecular weight of 419.61 g/mol. Its IUPAC name is 6-[(2-methyl-3-morpholin-4-ylbutan-2-yl)amino]-2,2-diphenylhexanenitrile.

Molecular Properties

Compound Name6-[(2-methyl-3-morpholin-4-ylbutan-2-yl)amino]-2,2-diphenylhexanenitrile
PubChem CID87829573
Molecular FormulaC27H37N3O
Molecular Weight419.61 g/mol
Exact Mass419.29
IUPAC Name6-[(2-methyl-3-morpholin-4-ylbutan-2-yl)amino]-2,2-diphenylhexanenitrile
SMILESCC(N1CCOCC1)C(C)(C)NCCCCC(C#N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H37N3O/c1-23(30-18-20-31-21-19-30)26(2,3)29-17-11-10-16-27(22-28,24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-9,12-15,23,29H,10-11,16-21H2,1-3H3
InChIKeyKIPCWHROEWWRIH-UHFFFAOYSA-N
XLogP4.76
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,6-dimethyl-2,2-diphenylheptanenitrile
CID 122487139
2,2-diphenyloctadecanenitrile
CID 154150395
2,2-dimethyl-6-(morpholin-4-ylamino)hexanenitrile
CID 106709542
(4-cyano-4,4-diphenylbutyl)-trimethylazanium
CID 134117596
2-methyl-2-morpholin-4-yl-3-phenylpropanenitrile
CID 82081834
2-morpholin-4-yl-1-phenyl-1-pyridin-4-ylpropan-1-ol
CID 70794231
(2S,3S)-3-methyl-4-methylsulfanyl-2-morpholin-4-yl-2-phenylbutanenitrile
CID 6991414
5-[(1-hydroxy-2-phenylpropan-2-yl)amino]-2,2-dimethylpentanenitrile
CID 115670388
2,2-dimethyl-4-(morpholin-4-ylamino)butanenitrile
CID 83020850
(2R)-2-chloro-2-[(R)-morpholin-4-yl(phenyl)methyl]butanenitrile
CID 673390
2-methyl-3-morpholin-4-yl-3-oxo-2-phenylpropanenitrile
CID 14076583
(4-cyano-4,4-diphenylbutan-2-yl)carbamic acid
CID 174189297

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methyl-3-morpholin-4-ylbutan-2-yl)amino]-2,2-diphenylhexanenitrile?
The IUPAC name of 6-[(2-methyl-3-morpholin-4-ylbutan-2-yl)amino]-2,2-diphenylhexanenitrile (CID 87829573) is 6-[(2-methyl-3-morpholin-4-ylbutan-2-yl)amino]-2,2-diphenylhexanenitrile.
What is the SMILES notation for 6-[(2-methyl-3-morpholin-4-ylbutan-2-yl)amino]-2,2-diphenylhexanenitrile?
The canonical SMILES for 6-[(2-methyl-3-morpholin-4-ylbutan-2-yl)amino]-2,2-diphenylhexanenitrile is CC(N1CCOCC1)C(C)(C)NCCCCC(C#N)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-[(2-methyl-3-morpholin-4-ylbutan-2-yl)amino]-2,2-diphenylhexanenitrile?
The InChIKey is KIPCWHROEWWRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O/c1-23(30-18-20-31-21-19-30)26(2,3)29-17-11-10-16-27(22-28,24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-9,12-15,23,29H,10-11,16-21H2,1-3H3.
What are the key properties of 6-[(2-methyl-3-morpholin-4-ylbutan-2-yl)amino]-2,2-diphenylhexanenitrile?
6-[(2-methyl-3-morpholin-4-ylbutan-2-yl)amino]-2,2-diphenylhexanenitrile has a molecular weight of 419.61 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methyl-3-morpholin-4-ylbutan-2-yl)amino]-2,2-diphenylhexanenitrile is sourced from PubChem (CID 87829573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).