2-[5-benzhydryl-4-(N-methyl-2-propan-2-yloxyanilino)pyrrolidin-3-yl]ethanol

C29H36N2O2 — CID 67693905

IUPAC2-[5-benzhydryl-4-(N-methyl-2-propan-2-yloxyanilino)pyrrolidin-3-yl]ethanol
SMILESCC(C)Oc1ccccc1N(C)C1C(CCO)CNC1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H36N2O2/c1-21(2)33-26-17-11-10-16-25(26)31(3)29-24(18-19-32)20-30-28(29)27(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-17,21,24,27-30,32H,18-20H2,1-3H3
InChIKeyUGBPVZCBFWGZDX-UHFFFAOYSA-N
MW444.62 g/mol
LogP5.08
Rot. Bonds9

About 2-[5-benzhydryl-4-(N-methyl-2-propan-2-yloxyanilino)pyrrolidin-3-yl]ethanol

2-[5-benzhydryl-4-(N-methyl-2-propan-2-yloxyanilino)pyrrolidin-3-yl]ethanol (PubChem CID 67693905) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 2-[5-benzhydryl-4-(N-methyl-2-propan-2-yloxyanilino)pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[5-benzhydryl-4-(N-methyl-2-propan-2-yloxyanilino)pyrrolidin-3-yl]ethanol
PubChem CID67693905
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name2-[5-benzhydryl-4-(N-methyl-2-propan-2-yloxyanilino)pyrrolidin-3-yl]ethanol
SMILESCC(C)Oc1ccccc1N(C)C1C(CCO)CNC1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H36N2O2/c1-21(2)33-26-17-11-10-16-25(26)31(3)29-24(18-19-32)20-30-28(29)27(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-17,21,24,27-30,32H,18-20H2,1-3H3
InChIKeyUGBPVZCBFWGZDX-UHFFFAOYSA-N
XLogP5.08
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-benzhydryl-4-(N-methyl-2-propan-2-yloxyanilino)pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[5-benzhydryl-4-(N-methyl-2-propan-2-yloxyanilino)pyrrolidin-3-yl]ethanol (CID 67693905) is 2-[5-benzhydryl-4-(N-methyl-2-propan-2-yloxyanilino)pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[5-benzhydryl-4-(N-methyl-2-propan-2-yloxyanilino)pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[5-benzhydryl-4-(N-methyl-2-propan-2-yloxyanilino)pyrrolidin-3-yl]ethanol is CC(C)Oc1ccccc1N(C)C1C(CCO)CNC1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[5-benzhydryl-4-(N-methyl-2-propan-2-yloxyanilino)pyrrolidin-3-yl]ethanol?
The InChIKey is UGBPVZCBFWGZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-21(2)33-26-17-11-10-16-25(26)31(3)29-24(18-19-32)20-30-28(29)27(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-17,21,24,27-30,32H,18-20H2,1-3H3.
What are the key properties of 2-[5-benzhydryl-4-(N-methyl-2-propan-2-yloxyanilino)pyrrolidin-3-yl]ethanol?
2-[5-benzhydryl-4-(N-methyl-2-propan-2-yloxyanilino)pyrrolidin-3-yl]ethanol has a molecular weight of 444.62 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzhydryl-4-(N-methyl-2-propan-2-yloxyanilino)pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 67693905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).