[2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone

C31H36N2O3 — CID 134532608

IUPAC[2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone
SMILESCOc1ccc(C(C)(C)C)cc1CNC1CCC(c2ccccc2)N1C(=O)c1cccc2c1OCC2
InChIInChI=1S/C31H36N2O3/c1-31(2,3)24-13-15-27(35-4)23(19-24)20-32-28-16-14-26(21-9-6-5-7-10-21)33(28)30(34)25-12-8-11-22-17-18-36-29(22)25/h5-13,15,19,26,28,32H,14,16-18,20H2,1-4H3
InChIKeyTXRDARATZFLIMZ-UHFFFAOYSA-N
MW484.64 g/mol
LogP6.02
Rot. Bonds6

About [2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone

[2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone (PubChem CID 134532608) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is [2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone.

Molecular Properties

Compound Name[2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone
PubChem CID134532608
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Name[2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone
SMILESCOc1ccc(C(C)(C)C)cc1CNC1CCC(c2ccccc2)N1C(=O)c1cccc2c1OCC2
InChIInChI=1S/C31H36N2O3/c1-31(2,3)24-13-15-27(35-4)23(19-24)20-32-28-16-14-26(21-9-6-5-7-10-21)33(28)30(34)25-12-8-11-22-17-18-36-29(22)25/h5-13,15,19,26,28,32H,14,16-18,20H2,1-4H3
InChIKeyTXRDARATZFLIMZ-UHFFFAOYSA-N
XLogP6.02
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone?
The IUPAC name of [2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone (CID 134532608) is [2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone.
What is the SMILES notation for [2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone?
The canonical SMILES for [2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone is COc1ccc(C(C)(C)C)cc1CNC1CCC(c2ccccc2)N1C(=O)c1cccc2c1OCC2.
What is the InChIKey of [2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone?
The InChIKey is TXRDARATZFLIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-31(2,3)24-13-15-27(35-4)23(19-24)20-32-28-16-14-26(21-9-6-5-7-10-21)33(28)30(34)25-12-8-11-22-17-18-36-29(22)25/h5-13,15,19,26,28,32H,14,16-18,20H2,1-4H3.
What are the key properties of [2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone?
[2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone has a molecular weight of 484.64 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone is sourced from PubChem (CID 134532608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).