4-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]oxane-4-carboxamide

C27H36N2O3 — CID 124964866

IUPAC4-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]oxane-4-carboxamide
SMILESCOc1ccccc1-c1cccc(CC2(C(=O)N[C@H](C)CN3CCCC3)CCOCC2)c1
InChIInChI=1S/C27H36N2O3/c1-21(20-29-14-5-6-15-29)28-26(30)27(12-16-32-17-13-27)19-22-8-7-9-23(18-22)24-10-3-4-11-25(24)31-2/h3-4,7-11,18,21H,5-6,12-17,19-20H2,1-2H3,(H,28,30)/t21-/m1/s1
InChIKeyIASSMHWLQLETSP-OAQYLSRUSA-N
MW436.60 g/mol
LogP4.30
Rot. Bonds8

About 4-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]oxane-4-carboxamide

4-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]oxane-4-carboxamide (PubChem CID 124964866) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is 4-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]oxane-4-carboxamide
PubChem CID124964866
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name4-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]oxane-4-carboxamide
SMILESCOc1ccccc1-c1cccc(CC2(C(=O)N[C@H](C)CN3CCCC3)CCOCC2)c1
InChIInChI=1S/C27H36N2O3/c1-21(20-29-14-5-6-15-29)28-26(30)27(12-16-32-17-13-27)19-22-8-7-9-23(18-22)24-10-3-4-11-25(24)31-2/h3-4,7-11,18,21H,5-6,12-17,19-20H2,1-2H3,(H,28,30)/t21-/m1/s1
InChIKeyIASSMHWLQLETSP-OAQYLSRUSA-N
XLogP4.30
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]oxane-4-carboxamide?
The IUPAC name of 4-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]oxane-4-carboxamide (CID 124964866) is 4-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]oxane-4-carboxamide?
The canonical SMILES for 4-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]oxane-4-carboxamide is COc1ccccc1-c1cccc(CC2(C(=O)N[C@H](C)CN3CCCC3)CCOCC2)c1.
What is the InChIKey of 4-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]oxane-4-carboxamide?
The InChIKey is IASSMHWLQLETSP-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-21(20-29-14-5-6-15-29)28-26(30)27(12-16-32-17-13-27)19-22-8-7-9-23(18-22)24-10-3-4-11-25(24)31-2/h3-4,7-11,18,21H,5-6,12-17,19-20H2,1-2H3,(H,28,30)/t21-/m1/s1.
What are the key properties of 4-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]oxane-4-carboxamide?
4-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]oxane-4-carboxamide has a molecular weight of 436.60 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]oxane-4-carboxamide is sourced from PubChem (CID 124964866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).