1-[2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-3-methyl-2-(2-methylphenoxy)butan-1-one

C34H44N2O3 — CID 134532511

IUPAC1-[2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-3-methyl-2-(2-methylphenoxy)butan-1-one
SMILESCOc1ccc(C(C)(C)C)cc1CNC1CCC(c2ccccc2)N1C(=O)C(Oc1ccccc1C)C(C)C
InChIInChI=1S/C34H44N2O3/c1-23(2)32(39-29-16-12-11-13-24(29)3)33(37)36-28(25-14-9-8-10-15-25)18-20-31(36)35-22-26-21-27(34(4,5)6)17-19-30(26)38-7/h8-17,19,21,23,28,31-32,35H,18,20,22H2,1-7H3
InChIKeyPJKWWHBMGDJAAE-UHFFFAOYSA-N
MW528.74 g/mol
LogP7.18
Rot. Bonds9

About 1-[2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-3-methyl-2-(2-methylphenoxy)butan-1-one

1-[2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-3-methyl-2-(2-methylphenoxy)butan-1-one (PubChem CID 134532511) has the molecular formula C34H44N2O3 and a molecular weight of 528.74 g/mol. Its IUPAC name is 1-[2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-3-methyl-2-(2-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-3-methyl-2-(2-methylphenoxy)butan-1-one
PubChem CID134532511
Molecular FormulaC34H44N2O3
Molecular Weight528.74 g/mol
Exact Mass528.34
IUPAC Name1-[2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-3-methyl-2-(2-methylphenoxy)butan-1-one
SMILESCOc1ccc(C(C)(C)C)cc1CNC1CCC(c2ccccc2)N1C(=O)C(Oc1ccccc1C)C(C)C
InChIInChI=1S/C34H44N2O3/c1-23(2)32(39-29-16-12-11-13-24(29)3)33(37)36-28(25-14-9-8-10-15-25)18-20-31(36)35-22-26-21-27(34(4,5)6)17-19-30(26)38-7/h8-17,19,21,23,28,31-32,35H,18,20,22H2,1-7H3
InChIKeyPJKWWHBMGDJAAE-UHFFFAOYSA-N
XLogP7.18
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-3-methyl-2-(2-methylphenoxy)butan-1-one?
The IUPAC name of 1-[2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-3-methyl-2-(2-methylphenoxy)butan-1-one (CID 134532511) is 1-[2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-3-methyl-2-(2-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-[2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-3-methyl-2-(2-methylphenoxy)butan-1-one?
The canonical SMILES for 1-[2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-3-methyl-2-(2-methylphenoxy)butan-1-one is COc1ccc(C(C)(C)C)cc1CNC1CCC(c2ccccc2)N1C(=O)C(Oc1ccccc1C)C(C)C.
What is the InChIKey of 1-[2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-3-methyl-2-(2-methylphenoxy)butan-1-one?
The InChIKey is PJKWWHBMGDJAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O3/c1-23(2)32(39-29-16-12-11-13-24(29)3)33(37)36-28(25-14-9-8-10-15-25)18-20-31(36)35-22-26-21-27(34(4,5)6)17-19-30(26)38-7/h8-17,19,21,23,28,31-32,35H,18,20,22H2,1-7H3.
What are the key properties of 1-[2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-3-methyl-2-(2-methylphenoxy)butan-1-one?
1-[2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-3-methyl-2-(2-methylphenoxy)butan-1-one has a molecular weight of 528.74 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-3-methyl-2-(2-methylphenoxy)butan-1-one is sourced from PubChem (CID 134532511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).