2-[5-benzhydryl-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]pyrrolidin-3-yl]ethanol

C30H38N2O2 — CID 19974854

IUPAC2-[5-benzhydryl-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]pyrrolidin-3-yl]ethanol
SMILESCOc1ccc(C(C)C)cc1CNC1C(CCO)CNC1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H38N2O2/c1-21(2)24-14-15-27(34-3)26(18-24)20-31-29-25(16-17-33)19-32-30(29)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,18,21,25,28-33H,16-17,19-20H2,1-3H3
InChIKeyHNBIXAUIFRHXQG-UHFFFAOYSA-N
MW458.65 g/mol
LogP5.08
Rot. Bonds10

About 2-[5-benzhydryl-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]pyrrolidin-3-yl]ethanol

2-[5-benzhydryl-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]pyrrolidin-3-yl]ethanol (PubChem CID 19974854) has the molecular formula C30H38N2O2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 2-[5-benzhydryl-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[5-benzhydryl-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]pyrrolidin-3-yl]ethanol
PubChem CID19974854
Molecular FormulaC30H38N2O2
Molecular Weight458.65 g/mol
Exact Mass458.29
IUPAC Name2-[5-benzhydryl-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]pyrrolidin-3-yl]ethanol
SMILESCOc1ccc(C(C)C)cc1CNC1C(CCO)CNC1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H38N2O2/c1-21(2)24-14-15-27(34-3)26(18-24)20-31-29-25(16-17-33)19-32-30(29)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,18,21,25,28-33H,16-17,19-20H2,1-3H3
InChIKeyHNBIXAUIFRHXQG-UHFFFAOYSA-N
XLogP5.08
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-benzhydryl-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[5-benzhydryl-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]pyrrolidin-3-yl]ethanol (CID 19974854) is 2-[5-benzhydryl-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[5-benzhydryl-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[5-benzhydryl-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]pyrrolidin-3-yl]ethanol is COc1ccc(C(C)C)cc1CNC1C(CCO)CNC1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[5-benzhydryl-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]pyrrolidin-3-yl]ethanol?
The InChIKey is HNBIXAUIFRHXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O2/c1-21(2)24-14-15-27(34-3)26(18-24)20-31-29-25(16-17-33)19-32-30(29)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,18,21,25,28-33H,16-17,19-20H2,1-3H3.
What are the key properties of 2-[5-benzhydryl-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]pyrrolidin-3-yl]ethanol?
2-[5-benzhydryl-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]pyrrolidin-3-yl]ethanol has a molecular weight of 458.65 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzhydryl-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 19974854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).