4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-ol

C26H37FN2O3 — CID 21300821

IUPAC4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-ol
SMILESCCCCOc1ccc(N(C)CCC2(O)CCN(Cc3ccc(OC)c(F)c3)CC2)cc1
InChIInChI=1S/C26H37FN2O3/c1-4-5-18-32-23-9-7-22(8-10-23)28(2)15-12-26(30)13-16-29(17-14-26)20-21-6-11-25(31-3)24(27)19-21/h6-11,19,30H,4-5,12-18,20H2,1-3H3
InChIKeyUCEFZXZAGDJHIT-UHFFFAOYSA-N
MW444.59 g/mol
LogP4.87
Rot. Bonds11

About 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-ol

4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-ol (PubChem CID 21300821) has the molecular formula C26H37FN2O3 and a molecular weight of 444.59 g/mol. Its IUPAC name is 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-ol
PubChem CID21300821
Molecular FormulaC26H37FN2O3
Molecular Weight444.59 g/mol
Exact Mass444.28
IUPAC Name4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-ol
SMILESCCCCOc1ccc(N(C)CCC2(O)CCN(Cc3ccc(OC)c(F)c3)CC2)cc1
InChIInChI=1S/C26H37FN2O3/c1-4-5-18-32-23-9-7-22(8-10-23)28(2)15-12-26(30)13-16-29(17-14-26)20-21-6-11-25(31-3)24(27)19-21/h6-11,19,30H,4-5,12-18,20H2,1-3H3
InChIKeyUCEFZXZAGDJHIT-UHFFFAOYSA-N
XLogP4.87
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-Ethoxyanilino)-1-(4-fluorophenyl)-1-propanol
CID 3427706
1-(2-Fluorophenyl)-4-[4-(3-fluoropropoxy)benzyl]piperazine
CID 3726733
1-p-Tolyloxy-3-(4-p-tolyl-piperazin-1-yl)-propan-2-ol
CID 260296
Cambridge id 5268729
CID 785703
1-(4-Tert-butylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2920037
N-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]aniline
CID 9836953
Phenyl-[4-(3-piperidin-1-yl-propoxy)-benzyl]-amine
CID 9945134
1-Phenyl-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]piperazine
CID 10200614
(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549717
4-[[4-(2-fluoroethoxy)phenyl]methoxy]-N,N-dimethylaniline
CID 76283490
4-{[4-(Benzyloxy)benzyl]amino}phenol
CID 833994
US9920053, Example 18
CID 118958158

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-ol?
The IUPAC name of 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-ol (CID 21300821) is 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-ol.
What is the SMILES notation for 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-ol?
The canonical SMILES for 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-ol is CCCCOc1ccc(N(C)CCC2(O)CCN(Cc3ccc(OC)c(F)c3)CC2)cc1.
What is the InChIKey of 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-ol?
The InChIKey is UCEFZXZAGDJHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN2O3/c1-4-5-18-32-23-9-7-22(8-10-23)28(2)15-12-26(30)13-16-29(17-14-26)20-21-6-11-25(31-3)24(27)19-21/h6-11,19,30H,4-5,12-18,20H2,1-3H3.
What are the key properties of 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-ol?
4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-ol has a molecular weight of 444.59 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-ol is sourced from PubChem (CID 21300821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).