1-benzyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine

C34H39N3 — CID 11443218

IUPAC1-benzyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine
SMILESc1ccc(CCNCc2ccc(-c3ccc(CNC4CCN(Cc5ccccc5)CC4)cc3)cc2)cc1
InChIInChI=1S/C34H39N3/c1-3-7-28(8-4-1)19-22-35-25-29-11-15-32(16-12-29)33-17-13-30(14-18-33)26-36-34-20-23-37(24-21-34)27-31-9-5-2-6-10-31/h1-18,34-36H,19-27H2
InChIKeyGVKQDVSZECJFTO-UHFFFAOYSA-N
MW489.71 g/mol
LogP6.44
Rot. Bonds11

About 1-benzyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine

1-benzyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine (PubChem CID 11443218) has the molecular formula C34H39N3 and a molecular weight of 489.71 g/mol. Its IUPAC name is 1-benzyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-benzyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine
PubChem CID11443218
Molecular FormulaC34H39N3
Molecular Weight489.71 g/mol
Exact Mass489.31
IUPAC Name1-benzyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine
SMILESc1ccc(CCNCc2ccc(-c3ccc(CNC4CCN(Cc5ccccc5)CC4)cc3)cc2)cc1
InChIInChI=1S/C34H39N3/c1-3-7-28(8-4-1)19-22-35-25-29-11-15-32(16-12-29)33-17-13-30(14-18-33)26-36-34-20-23-37(24-21-34)27-31-9-5-2-6-10-31/h1-18,34-36H,19-27H2
InChIKeyGVKQDVSZECJFTO-UHFFFAOYSA-N
XLogP6.44
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.71
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine?
The IUPAC name of 1-benzyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine (CID 11443218) is 1-benzyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-benzyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine?
The canonical SMILES for 1-benzyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine is c1ccc(CCNCc2ccc(-c3ccc(CNC4CCN(Cc5ccccc5)CC4)cc3)cc2)cc1.
What is the InChIKey of 1-benzyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine?
The InChIKey is GVKQDVSZECJFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3/c1-3-7-28(8-4-1)19-22-35-25-29-11-15-32(16-12-29)33-17-13-30(14-18-33)26-36-34-20-23-37(24-21-34)27-31-9-5-2-6-10-31/h1-18,34-36H,19-27H2.
What are the key properties of 1-benzyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine?
1-benzyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine has a molecular weight of 489.71 g/mol, XLogP of 6.44, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine is sourced from PubChem (CID 11443218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).