1-benzyl-N-[[2-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

C31H38F3N3O3 — CID 44534708

IUPAC1-benzyl-N-[[2-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOCCNCc1ccc(-c2ccccc2CNC2CCN(Cc3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H37N3O.C2HF3O2/c1-33-20-17-30-21-24-11-13-26(14-12-24)29-10-6-5-9-27(29)22-31-28-15-18-32(19-16-28)23-25-7-3-2-4-8-25;3-2(4,5)1(6)7/h2-14,28,30-31H,15-23H2,1H3;(H,6,7)
InChIKeyDFIOPKJKTXHRLH-UHFFFAOYSA-N
MW557.66 g/mol
LogP5.48
Rot. Bonds11

About 1-benzyl-N-[[2-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

1-benzyl-N-[[2-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44534708) has the molecular formula C31H38F3N3O3 and a molecular weight of 557.66 g/mol. Its IUPAC name is 1-benzyl-N-[[2-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-N-[[2-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44534708
Molecular FormulaC31H38F3N3O3
Molecular Weight557.66 g/mol
Exact Mass557.29
IUPAC Name1-benzyl-N-[[2-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOCCNCc1ccc(-c2ccccc2CNC2CCN(Cc3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H37N3O.C2HF3O2/c1-33-20-17-30-21-24-11-13-26(14-12-24)29-10-6-5-9-27(29)22-31-28-15-18-32(19-16-28)23-25-7-3-2-4-8-25;3-2(4,5)1(6)7/h2-14,28,30-31H,15-23H2,1H3;(H,6,7)
InChIKeyDFIOPKJKTXHRLH-UHFFFAOYSA-N
XLogP5.48
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-benzyl-N-[[2-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-N-[[2-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44534708) is 1-benzyl-N-[[2-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-N-[[2-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-N-[[2-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is COCCNCc1ccc(-c2ccccc2CNC2CCN(Cc3ccccc3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-benzyl-N-[[2-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is DFIOPKJKTXHRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O.C2HF3O2/c1-33-20-17-30-21-24-11-13-26(14-12-24)29-10-6-5-9-27(29)22-31-28-15-18-32(19-16-28)23-25-7-3-2-4-8-25;3-2(4,5)1(6)7/h2-14,28,30-31H,15-23H2,1H3;(H,6,7).
What are the key properties of 1-benzyl-N-[[2-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
1-benzyl-N-[[2-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 557.66 g/mol, XLogP of 5.48, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[2-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).