4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]oxane-4-carbonitrile

C21H30N2O2 — CID 59837541

IUPAC4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]oxane-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](C)N1CCCOc1ccc(C2(C#N)CCOCC2)cc1
InChIInChI=1S/C21H30N2O2/c1-17-4-5-18(2)23(17)12-3-13-25-20-8-6-19(7-9-20)21(16-22)10-14-24-15-11-21/h6-9,17-18H,3-5,10-15H2,1-2H3/t17-,18-/m1/s1
InChIKeyWNJPEDPHRPKFEW-QZTJIDSGSA-N
MW342.48 g/mol
LogP3.90
Rot. Bonds6

About 4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]oxane-4-carbonitrile

4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]oxane-4-carbonitrile (PubChem CID 59837541) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]oxane-4-carbonitrile
PubChem CID59837541
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]oxane-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](C)N1CCCOc1ccc(C2(C#N)CCOCC2)cc1
InChIInChI=1S/C21H30N2O2/c1-17-4-5-18(2)23(17)12-3-13-25-20-8-6-19(7-9-20)21(16-22)10-14-24-15-11-21/h6-9,17-18H,3-5,10-15H2,1-2H3/t17-,18-/m1/s1
InChIKeyWNJPEDPHRPKFEW-QZTJIDSGSA-N
XLogP3.90
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]oxan-4-yl]-N,N-dimethylmethanamine
CID 59837509
2,5-dimethyl-1-(3-phenoxypropyl)pyrrolidine
CID 123293615
1-(4-pentoxyphenyl)-4-propylcyclohexane-1-carbonitrile
CID 18596982
2-(4-methoxyphenyl)acetonitrile;4-(4-methoxyphenyl)oxane-4-carbonitrile
CID 158147510
4-[4-(methylaminomethyl)phenyl]oxane-4-carbonitrile
CID 177016544
N-[[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]oxan-4-yl]methyl]pyridin-3-amine;4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperidine-4-carbonitrile
CID 158102766
1-[4-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]oxan-4-yl]-N,N-dimethylmethanamine
CID 68578158
N-methyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-amine
CID 90860071
2,6-dimethyl-1-[3-[4-(2-methylbutan-2-yl)phenoxy]propyl]piperidine
CID 155520534
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclopentanamine
CID 68577910
4-(3-morpholin-4-ylpropoxy)benzonitrile
CID 2993836
4-(4-ethoxyphenyl)piperidine-4-carbonitrile
CID 46941924

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]oxane-4-carbonitrile?
The IUPAC name of 4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]oxane-4-carbonitrile (CID 59837541) is 4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]oxane-4-carbonitrile is C[C@@H]1CC[C@@H](C)N1CCCOc1ccc(C2(C#N)CCOCC2)cc1.
What is the InChIKey of 4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]oxane-4-carbonitrile?
The InChIKey is WNJPEDPHRPKFEW-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-17-4-5-18(2)23(17)12-3-13-25-20-8-6-19(7-9-20)21(16-22)10-14-24-15-11-21/h6-9,17-18H,3-5,10-15H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of 4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]oxane-4-carbonitrile?
4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]oxane-4-carbonitrile has a molecular weight of 342.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]oxane-4-carbonitrile is sourced from PubChem (CID 59837541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).