[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone

C23H30N2O2 — CID 72846247

IUPAC[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone
SMILESCOc1ccccc1-c1ccc(C(=O)N2C[C@@H](N(C)C)[C@H](C(C)C)C2)cc1
InChIInChI=1S/C23H30N2O2/c1-16(2)20-14-25(15-21(20)24(3)4)23(26)18-12-10-17(11-13-18)19-8-6-7-9-22(19)27-5/h6-13,16,20-21H,14-15H2,1-5H3/t20-,21+/m0/s1
InChIKeyQHFNSHAMXKFPIB-LEWJYISDSA-N
MW366.51 g/mol
LogP4.02
Rot. Bonds5

About [(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone

[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone (PubChem CID 72846247) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is [(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone
PubChem CID72846247
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone
SMILESCOc1ccccc1-c1ccc(C(=O)N2C[C@@H](N(C)C)[C@H](C(C)C)C2)cc1
InChIInChI=1S/C23H30N2O2/c1-16(2)20-14-25(15-21(20)24(3)4)23(26)18-12-10-17(11-13-18)19-8-6-7-9-22(19)27-5/h6-13,16,20-21H,14-15H2,1-5H3/t20-,21+/m0/s1
InChIKeyQHFNSHAMXKFPIB-LEWJYISDSA-N
XLogP4.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone?
The IUPAC name of [(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone (CID 72846247) is [(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone.
What is the SMILES notation for [(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone?
The canonical SMILES for [(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone is COc1ccccc1-c1ccc(C(=O)N2C[C@@H](N(C)C)[C@H](C(C)C)C2)cc1.
What is the InChIKey of [(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone?
The InChIKey is QHFNSHAMXKFPIB-LEWJYISDSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-16(2)20-14-25(15-21(20)24(3)4)23(26)18-12-10-17(11-13-18)19-8-6-7-9-22(19)27-5/h6-13,16,20-21H,14-15H2,1-5H3/t20-,21+/m0/s1.
What are the key properties of [(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone?
[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone has a molecular weight of 366.51 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone is sourced from PubChem (CID 72846247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).