4-[(3S,4R)-1-[1-(2-aminophenyl)propan-2-yl]-3-phenylpiperidin-4-yl]oxybenzonitrile

C27H29N3O — CID 54118638

IUPAC4-[(3S,4R)-1-[1-(2-aminophenyl)propan-2-yl]-3-phenylpiperidin-4-yl]oxybenzonitrile
SMILESCC(Cc1ccccc1N)N1CC[C@@H](Oc2ccc(C#N)cc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C27H29N3O/c1-20(17-23-9-5-6-10-26(23)29)30-16-15-27(25(19-30)22-7-3-2-4-8-22)31-24-13-11-21(18-28)12-14-24/h2-14,20,25,27H,15-17,19,29H2,1H3/t20?,25-,27-/m1/s1
InChIKeyNMBWOMFEIPOSEK-YZPFRRHKSA-N
MW411.55 g/mol
LogP5.01
Rot. Bonds6

About 4-[(3S,4R)-1-[1-(2-aminophenyl)propan-2-yl]-3-phenylpiperidin-4-yl]oxybenzonitrile

4-[(3S,4R)-1-[1-(2-aminophenyl)propan-2-yl]-3-phenylpiperidin-4-yl]oxybenzonitrile (PubChem CID 54118638) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-[(3S,4R)-1-[1-(2-aminophenyl)propan-2-yl]-3-phenylpiperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[(3S,4R)-1-[1-(2-aminophenyl)propan-2-yl]-3-phenylpiperidin-4-yl]oxybenzonitrile
PubChem CID54118638
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name4-[(3S,4R)-1-[1-(2-aminophenyl)propan-2-yl]-3-phenylpiperidin-4-yl]oxybenzonitrile
SMILESCC(Cc1ccccc1N)N1CC[C@@H](Oc2ccc(C#N)cc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C27H29N3O/c1-20(17-23-9-5-6-10-26(23)29)30-16-15-27(25(19-30)22-7-3-2-4-8-22)31-24-13-11-21(18-28)12-14-24/h2-14,20,25,27H,15-17,19,29H2,1H3/t20?,25-,27-/m1/s1
InChIKeyNMBWOMFEIPOSEK-YZPFRRHKSA-N
XLogP5.01
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3S,4R)-1-[1-(2-aminophenyl)propan-2-yl]-3-phenylpiperidin-4-yl]oxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-1-[1-(2-aminophenyl)propan-2-yl]-3-phenylpiperidin-4-yl]oxybenzonitrile?
The IUPAC name of 4-[(3S,4R)-1-[1-(2-aminophenyl)propan-2-yl]-3-phenylpiperidin-4-yl]oxybenzonitrile (CID 54118638) is 4-[(3S,4R)-1-[1-(2-aminophenyl)propan-2-yl]-3-phenylpiperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[(3S,4R)-1-[1-(2-aminophenyl)propan-2-yl]-3-phenylpiperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[(3S,4R)-1-[1-(2-aminophenyl)propan-2-yl]-3-phenylpiperidin-4-yl]oxybenzonitrile is CC(Cc1ccccc1N)N1CC[C@@H](Oc2ccc(C#N)cc2)[C@@H](c2ccccc2)C1.
What is the InChIKey of 4-[(3S,4R)-1-[1-(2-aminophenyl)propan-2-yl]-3-phenylpiperidin-4-yl]oxybenzonitrile?
The InChIKey is NMBWOMFEIPOSEK-YZPFRRHKSA-N. The full InChI is InChI=1S/C27H29N3O/c1-20(17-23-9-5-6-10-26(23)29)30-16-15-27(25(19-30)22-7-3-2-4-8-22)31-24-13-11-21(18-28)12-14-24/h2-14,20,25,27H,15-17,19,29H2,1H3/t20?,25-,27-/m1/s1.
What are the key properties of 4-[(3S,4R)-1-[1-(2-aminophenyl)propan-2-yl]-3-phenylpiperidin-4-yl]oxybenzonitrile?
4-[(3S,4R)-1-[1-(2-aminophenyl)propan-2-yl]-3-phenylpiperidin-4-yl]oxybenzonitrile has a molecular weight of 411.55 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-1-[1-(2-aminophenyl)propan-2-yl]-3-phenylpiperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 54118638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).