2-[1-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropyl]-3,5-dimethoxyphenol

C23H32N2O3 — CID 16746417

IUPAC2-[1-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)c(C(CCN2CCCC2)c2ccc(N(C)C)cc2)c(OC)c1
InChIInChI=1S/C23H32N2O3/c1-24(2)18-9-7-17(8-10-18)20(11-14-25-12-5-6-13-25)23-21(26)15-19(27-3)16-22(23)28-4/h7-10,15-16,20,26H,5-6,11-14H2,1-4H3
InChIKeyCBKINESZAJBQJQ-UHFFFAOYSA-N
MW384.52 g/mol
LogP4.09
Rot. Bonds8

About 2-[1-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropyl]-3,5-dimethoxyphenol

2-[1-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropyl]-3,5-dimethoxyphenol (PubChem CID 16746417) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-[1-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropyl]-3,5-dimethoxyphenol.

Molecular Properties

Compound Name2-[1-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropyl]-3,5-dimethoxyphenol
PubChem CID16746417
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name2-[1-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)c(C(CCN2CCCC2)c2ccc(N(C)C)cc2)c(OC)c1
InChIInChI=1S/C23H32N2O3/c1-24(2)18-9-7-17(8-10-18)20(11-14-25-12-5-6-13-25)23-21(26)15-19(27-3)16-22(23)28-4/h7-10,15-16,20,26H,5-6,11-14H2,1-4H3
InChIKeyCBKINESZAJBQJQ-UHFFFAOYSA-N
XLogP4.09
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropyl]-3,5-dimethoxyphenol?
The IUPAC name of 2-[1-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropyl]-3,5-dimethoxyphenol (CID 16746417) is 2-[1-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropyl]-3,5-dimethoxyphenol.
What is the SMILES notation for 2-[1-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropyl]-3,5-dimethoxyphenol?
The canonical SMILES for 2-[1-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropyl]-3,5-dimethoxyphenol is COc1cc(O)c(C(CCN2CCCC2)c2ccc(N(C)C)cc2)c(OC)c1.
What is the InChIKey of 2-[1-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropyl]-3,5-dimethoxyphenol?
The InChIKey is CBKINESZAJBQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-24(2)18-9-7-17(8-10-18)20(11-14-25-12-5-6-13-25)23-21(26)15-19(27-3)16-22(23)28-4/h7-10,15-16,20,26H,5-6,11-14H2,1-4H3.
What are the key properties of 2-[1-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropyl]-3,5-dimethoxyphenol?
2-[1-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropyl]-3,5-dimethoxyphenol has a molecular weight of 384.52 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropyl]-3,5-dimethoxyphenol is sourced from PubChem (CID 16746417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).