[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate

C26H37NO3 — CID 6918558

💊View drug profile → fesoterodine
IUPAC[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1
InChIKeyDCCSDBARQIPTGU-HSZRJFAPSA-N
MW411.59 g/mol
LogP5.38
Rot. Bonds10

About [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate

[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate (PubChem CID 6918558) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate
PubChem CID6918558
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1
InChIKeyDCCSDBARQIPTGU-HSZRJFAPSA-N
XLogP5.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Fesoterodine Fumarate
CID 9849808
9H-Xanthene-2,7-dimethanol, alpha,alpha'-bis(3-(diethylamino)propyl)-
CID 515406
1-(2-Methoxyphenyl)-3-piperidin-1-yl-1-(4-propoxyphenyl)propan-1-ol
CID 24761187
5,7-Dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-methylchromen-2-one
CID 16746403
3-(4-(4-(3-Phenylpropoxy)phenyl)piperidin-1-yl)propanoic acid
CID 23121412
2-(3-(Diisopropylamino)-1-phenylpropyl)-4-(hydroxymethyl)phenyl isobutyrate
CID 23161409
4-Amyl-5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidino-propyl]coumarin
CID 16746323
8-[3-(Diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-pentyl-1-benzopyran-2-one
CID 16746401
8-[3-(Diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-methylchromen-2-one
CID 24868134
[3-[1-[2-(Cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(4-methoxyphenyl)methanol
CID 12805100
US9872852, Example 86
CID 117941660
Benzyl alcohol, p-hydroxy-alpha-(1-((1-methyl-2-phenoxyethyl)amino)ethyl)-, p-isobutyrate
CID 3021220

Frequently Asked Questions

What is the IUPAC name of [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate?
The IUPAC name of [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate (CID 6918558) is [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate.
What is the SMILES notation for [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate?
The canonical SMILES for [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.
What is the InChIKey of [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate?
The InChIKey is DCCSDBARQIPTGU-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1.
What are the key properties of [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate?
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate has a molecular weight of 411.59 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate is sourced from PubChem (CID 6918558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).