6-[(1-benzylpiperidin-4-yl)-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide

C35H47N3O3 — CID 142707485

IUPAC6-[(1-benzylpiperidin-4-yl)-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide
SMILESO=C(CCCCCN(CCc1cccc2ccccc12)C1CCN(Cc2ccccc2)CC1)NOC1CCCCO1
InChIInChI=1S/C35H47N3O3/c39-34(36-41-35-19-8-10-27-40-35)18-5-2-9-23-38(26-20-31-16-11-15-30-14-6-7-17-33(30)31)32-21-24-37(25-22-32)28-29-12-3-1-4-13-29/h1,3-4,6-7,11-17,32,35H,2,5,8-10,18-28H2,(H,36,39)
InChIKeyGZTDVJTWTFPLCU-UHFFFAOYSA-N
MW557.78 g/mol
LogP6.48
Rot. Bonds14

About 6-[(1-benzylpiperidin-4-yl)-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide

6-[(1-benzylpiperidin-4-yl)-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide (PubChem CID 142707485) has the molecular formula C35H47N3O3 and a molecular weight of 557.78 g/mol. Its IUPAC name is 6-[(1-benzylpiperidin-4-yl)-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide.

Molecular Properties

Compound Name6-[(1-benzylpiperidin-4-yl)-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide
PubChem CID142707485
Molecular FormulaC35H47N3O3
Molecular Weight557.78 g/mol
Exact Mass557.36
IUPAC Name6-[(1-benzylpiperidin-4-yl)-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide
SMILESO=C(CCCCCN(CCc1cccc2ccccc12)C1CCN(Cc2ccccc2)CC1)NOC1CCCCO1
InChIInChI=1S/C35H47N3O3/c39-34(36-41-35-19-8-10-27-40-35)18-5-2-9-23-38(26-20-31-16-11-15-30-14-6-7-17-33(30)31)32-21-24-37(25-22-32)28-29-12-3-1-4-13-29/h1,3-4,6-7,11-17,32,35H,2,5,8-10,18-28H2,(H,36,39)
InChIKeyGZTDVJTWTFPLCU-UHFFFAOYSA-N
XLogP6.48
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.78
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-benzylpiperidin-4-yl)-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide?
The IUPAC name of 6-[(1-benzylpiperidin-4-yl)-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide (CID 142707485) is 6-[(1-benzylpiperidin-4-yl)-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide.
What is the SMILES notation for 6-[(1-benzylpiperidin-4-yl)-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide?
The canonical SMILES for 6-[(1-benzylpiperidin-4-yl)-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide is O=C(CCCCCN(CCc1cccc2ccccc12)C1CCN(Cc2ccccc2)CC1)NOC1CCCCO1.
What is the InChIKey of 6-[(1-benzylpiperidin-4-yl)-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide?
The InChIKey is GZTDVJTWTFPLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O3/c39-34(36-41-35-19-8-10-27-40-35)18-5-2-9-23-38(26-20-31-16-11-15-30-14-6-7-17-33(30)31)32-21-24-37(25-22-32)28-29-12-3-1-4-13-29/h1,3-4,6-7,11-17,32,35H,2,5,8-10,18-28H2,(H,36,39).
What are the key properties of 6-[(1-benzylpiperidin-4-yl)-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide?
6-[(1-benzylpiperidin-4-yl)-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide has a molecular weight of 557.78 g/mol, XLogP of 6.48, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-benzylpiperidin-4-yl)-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide is sourced from PubChem (CID 142707485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).