Desfesoterodine

C22H31NO2 — CID 9819382

IUPAC2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol
SMILESCC(C)N(CC[C@H](C1=CC=CC=C1)C2=C(C=CC(=C2)CO)O)C(C)C
InChIInChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m1/s1
InChIKeyDUXZAXCGJSBGDW-HXUWFJFHSA-N
MW341.50 g/mol
LogP4.40
Rot. Bonds8

About Desfesoterodine

Desfesoterodine (PubChem CID 9819382) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol.

Molecular Properties

Compound NameDesfesoterodine
PubChem CID9819382
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol
SMILESCC(C)N(CC[C@H](C1=CC=CC=C1)C2=C(C=CC(=C2)CO)O)C(C)C
InChIInChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m1/s1
InChIKeyDUXZAXCGJSBGDW-HXUWFJFHSA-N
XLogP4.40
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity357

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Desvenlafaxine
CID 125017
Tolterodine
CID 443879
Ifenprodil
CID 3689
Traxoprodil
CID 219101
4-((1S,2R)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl)phenol
CID 11198145
Ro 25-6981
CID 6604887
Ro 25-6981 hydrochloride
CID 11957690
(R,S)-Ifenprodil
CID 6604117
2-(3-(Di(propan-2-yl)amino)-1-phenylpropyl)-4-methylphenol
CID 5512
O-Desmethylvenlafaxine, (-)-
CID 12018336
Tolterodine hydrochloride
CID 46911937
N-Benzyl albuterol
CID 91122

Frequently Asked Questions

What is the IUPAC name of Desfesoterodine?
The IUPAC name of Desfesoterodine (CID 9819382) is 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol.
What is the SMILES notation for Desfesoterodine?
The canonical SMILES for Desfesoterodine is CC(C)N(CC[C@H](C1=CC=CC=C1)C2=C(C=CC(=C2)CO)O)C(C)C.
What is the InChIKey of Desfesoterodine?
The InChIKey is DUXZAXCGJSBGDW-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m1/s1.
What are the key properties of Desfesoterodine?
Desfesoterodine has a molecular weight of 341.50 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Desfesoterodine is sourced from PubChem (CID 9819382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).