1-[2-(benzylamino)ethyl]-N-trityloxypiperidine-4-carboxamide

C34H37N3O2 — CID 155146387

IUPAC1-[2-(benzylamino)ethyl]-N-trityloxypiperidine-4-carboxamide
SMILESO=C(NOC(c1ccccc1)(c1ccccc1)c1ccccc1)C1CCN(CCNCc2ccccc2)CC1
InChIInChI=1S/C34H37N3O2/c38-33(29-21-24-37(25-22-29)26-23-35-27-28-13-5-1-6-14-28)36-39-34(30-15-7-2-8-16-30,31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-20,29,35H,21-27H2,(H,36,38)
InChIKeyKKQHSFUDRWXTOL-UHFFFAOYSA-N
MW519.69 g/mol
LogP5.53
Rot. Bonds11

About 1-[2-(benzylamino)ethyl]-N-trityloxypiperidine-4-carboxamide

1-[2-(benzylamino)ethyl]-N-trityloxypiperidine-4-carboxamide (PubChem CID 155146387) has the molecular formula C34H37N3O2 and a molecular weight of 519.69 g/mol. Its IUPAC name is 1-[2-(benzylamino)ethyl]-N-trityloxypiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(benzylamino)ethyl]-N-trityloxypiperidine-4-carboxamide
PubChem CID155146387
Molecular FormulaC34H37N3O2
Molecular Weight519.69 g/mol
Exact Mass519.29
IUPAC Name1-[2-(benzylamino)ethyl]-N-trityloxypiperidine-4-carboxamide
SMILESO=C(NOC(c1ccccc1)(c1ccccc1)c1ccccc1)C1CCN(CCNCc2ccccc2)CC1
InChIInChI=1S/C34H37N3O2/c38-33(29-21-24-37(25-22-29)26-23-35-27-28-13-5-1-6-14-28)36-39-34(30-15-7-2-8-16-30,31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-20,29,35H,21-27H2,(H,36,38)
InChIKeyKKQHSFUDRWXTOL-UHFFFAOYSA-N
XLogP5.53
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylamino)ethyl]-N-trityloxypiperidine-4-carboxamide?
The IUPAC name of 1-[2-(benzylamino)ethyl]-N-trityloxypiperidine-4-carboxamide (CID 155146387) is 1-[2-(benzylamino)ethyl]-N-trityloxypiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(benzylamino)ethyl]-N-trityloxypiperidine-4-carboxamide?
The canonical SMILES for 1-[2-(benzylamino)ethyl]-N-trityloxypiperidine-4-carboxamide is O=C(NOC(c1ccccc1)(c1ccccc1)c1ccccc1)C1CCN(CCNCc2ccccc2)CC1.
What is the InChIKey of 1-[2-(benzylamino)ethyl]-N-trityloxypiperidine-4-carboxamide?
The InChIKey is KKQHSFUDRWXTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O2/c38-33(29-21-24-37(25-22-29)26-23-35-27-28-13-5-1-6-14-28)36-39-34(30-15-7-2-8-16-30,31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-20,29,35H,21-27H2,(H,36,38).
What are the key properties of 1-[2-(benzylamino)ethyl]-N-trityloxypiperidine-4-carboxamide?
1-[2-(benzylamino)ethyl]-N-trityloxypiperidine-4-carboxamide has a molecular weight of 519.69 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylamino)ethyl]-N-trityloxypiperidine-4-carboxamide is sourced from PubChem (CID 155146387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).