3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid

C28H39F3N2O5 — CID 69239017

IUPAC3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(OC(CCN(C)C)c2ccc(OCCCN3CCCCC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H38N2O3.C2HF3O2/c1-27(2)20-16-26(31-25-14-12-23(29-3)13-15-25)22-8-10-24(11-9-22)30-21-7-19-28-17-5-4-6-18-28;3-2(4,5)1(6)7/h8-15,26H,4-7,16-21H2,1-3H3;(H,6,7)
InChIKeyRYUPWQGJKPRTHM-UHFFFAOYSA-N
MW540.62 g/mol
LogP5.66
Rot. Bonds12

About 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid

3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 69239017) has the molecular formula C28H39F3N2O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID69239017
Molecular FormulaC28H39F3N2O5
Molecular Weight540.62 g/mol
Exact Mass540.28
IUPAC Name3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(OC(CCN(C)C)c2ccc(OCCCN3CCCCC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H38N2O3.C2HF3O2/c1-27(2)20-16-26(31-25-14-12-23(29-3)13-15-25)22-8-10-24(11-9-22)30-21-7-19-28-17-5-4-6-18-28;3-2(4,5)1(6)7/h8-15,26H,4-7,16-21H2,1-3H3;(H,6,7)
InChIKeyRYUPWQGJKPRTHM-UHFFFAOYSA-N
XLogP5.66
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid (CID 69239017) is 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid is COc1ccc(OC(CCN(C)C)c2ccc(OCCCN3CCCCC3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is RYUPWQGJKPRTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3.C2HF3O2/c1-27(2)20-16-26(31-25-14-12-23(29-3)13-15-25)22-8-10-24(11-9-22)30-21-7-19-28-17-5-4-6-18-28;3-2(4,5)1(6)7/h8-15,26H,4-7,16-21H2,1-3H3;(H,6,7).
What are the key properties of 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid?
3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 540.62 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69239017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).