4-[4-[(1S)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]cyclopropyl]phenyl]benzonitrile

C23H26N2 — CID 24781275

IUPAC4-[4-[(1S)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]cyclopropyl]phenyl]benzonitrile
SMILESC[C@@H]1CCCN1CCC1C[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H26N2/c1-17-3-2-13-25(17)14-12-22-15-23(22)21-10-8-20(9-11-21)19-6-4-18(16-24)5-7-19/h4-11,17,22-23H,2-3,12-15H2,1H3/t17-,22?,23-/m1/s1
InChIKeyGXRGZQKECFRLHL-NUQQNKIWSA-N
MW330.48 g/mol
LogP5.20
Rot. Bonds5

About 4-[4-[(1S)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]cyclopropyl]phenyl]benzonitrile

4-[4-[(1S)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]cyclopropyl]phenyl]benzonitrile (PubChem CID 24781275) has the molecular formula C23H26N2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 4-[4-[(1S)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]cyclopropyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(1S)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]cyclopropyl]phenyl]benzonitrile
PubChem CID24781275
Molecular FormulaC23H26N2
Molecular Weight330.48 g/mol
Exact Mass330.21
IUPAC Name4-[4-[(1S)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]cyclopropyl]phenyl]benzonitrile
SMILESC[C@@H]1CCCN1CCC1C[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H26N2/c1-17-3-2-13-25(17)14-12-22-15-23(22)21-10-8-20(9-11-21)19-6-4-18(16-24)5-7-19/h4-11,17,22-23H,2-3,12-15H2,1H3/t17-,22?,23-/m1/s1
InChIKeyGXRGZQKECFRLHL-NUQQNKIWSA-N
XLogP5.20
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.48
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]cyclopropyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(1S)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]cyclopropyl]phenyl]benzonitrile (CID 24781275) is 4-[4-[(1S)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]cyclopropyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(1S)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]cyclopropyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(1S)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]cyclopropyl]phenyl]benzonitrile is C[C@@H]1CCCN1CCC1C[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-[(1S)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]cyclopropyl]phenyl]benzonitrile?
The InChIKey is GXRGZQKECFRLHL-NUQQNKIWSA-N. The full InChI is InChI=1S/C23H26N2/c1-17-3-2-13-25(17)14-12-22-15-23(22)21-10-8-20(9-11-21)19-6-4-18(16-24)5-7-19/h4-11,17,22-23H,2-3,12-15H2,1H3/t17-,22?,23-/m1/s1.
What are the key properties of 4-[4-[(1S)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]cyclopropyl]phenyl]benzonitrile?
4-[4-[(1S)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]cyclopropyl]phenyl]benzonitrile has a molecular weight of 330.48 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]cyclopropyl]phenyl]benzonitrile is sourced from PubChem (CID 24781275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).