4-benzyl-1-[3-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylpropyl]-3,6-dihydro-2H-pyridine

C25H30Cl2N2 — CID 118714017

IUPAC4-benzyl-1-[3-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylpropyl]-3,6-dihydro-2H-pyridine
SMILESClc1ccc(C(CCN2CC=C(Cc3ccccc3)CC2)N2CCCC2)cc1Cl
InChIInChI=1S/C25H30Cl2N2/c26-23-9-8-22(19-24(23)27)25(29-13-4-5-14-29)12-17-28-15-10-21(11-16-28)18-20-6-2-1-3-7-20/h1-3,6-10,19,25H,4-5,11-18H2
InChIKeyAAXDLPLNFKHHPR-UHFFFAOYSA-N
MW429.44 g/mol
LogP6.40
Rot. Bonds7

About 4-benzyl-1-[3-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylpropyl]-3,6-dihydro-2H-pyridine

4-benzyl-1-[3-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylpropyl]-3,6-dihydro-2H-pyridine (PubChem CID 118714017) has the molecular formula C25H30Cl2N2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 4-benzyl-1-[3-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylpropyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-benzyl-1-[3-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylpropyl]-3,6-dihydro-2H-pyridine
PubChem CID118714017
Molecular FormulaC25H30Cl2N2
Molecular Weight429.44 g/mol
Exact Mass428.18
IUPAC Name4-benzyl-1-[3-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylpropyl]-3,6-dihydro-2H-pyridine
SMILESClc1ccc(C(CCN2CC=C(Cc3ccccc3)CC2)N2CCCC2)cc1Cl
InChIInChI=1S/C25H30Cl2N2/c26-23-9-8-22(19-24(23)27)25(29-13-4-5-14-29)12-17-28-15-10-21(11-16-28)18-20-6-2-1-3-7-20/h1-3,6-10,19,25H,4-5,11-18H2
InChIKeyAAXDLPLNFKHHPR-UHFFFAOYSA-N
XLogP6.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[3-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylpropyl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 4-benzyl-1-[3-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylpropyl]-3,6-dihydro-2H-pyridine (CID 118714017) is 4-benzyl-1-[3-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylpropyl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4-benzyl-1-[3-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylpropyl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4-benzyl-1-[3-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylpropyl]-3,6-dihydro-2H-pyridine is Clc1ccc(C(CCN2CC=C(Cc3ccccc3)CC2)N2CCCC2)cc1Cl.
What is the InChIKey of 4-benzyl-1-[3-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylpropyl]-3,6-dihydro-2H-pyridine?
The InChIKey is AAXDLPLNFKHHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2/c26-23-9-8-22(19-24(23)27)25(29-13-4-5-14-29)12-17-28-15-10-21(11-16-28)18-20-6-2-1-3-7-20/h1-3,6-10,19,25H,4-5,11-18H2.
What are the key properties of 4-benzyl-1-[3-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylpropyl]-3,6-dihydro-2H-pyridine?
4-benzyl-1-[3-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylpropyl]-3,6-dihydro-2H-pyridine has a molecular weight of 429.44 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[3-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylpropyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 118714017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).