4-[3-(3-pentylpiperidin-1-yl)azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide

C28H45N3O — CID 176984301

IUPAC4-[3-(3-pentylpiperidin-1-yl)azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide
SMILESCCCCCC1CCCN(C2CN(c3ccc(C(=O)NC4C(C)(C)CC4(C)C)cc3)C2)C1
InChIInChI=1S/C28H45N3O/c1-6-7-8-10-21-11-9-16-30(17-21)24-18-31(19-24)23-14-12-22(13-15-23)25(32)29-26-27(2,3)20-28(26,4)5/h12-15,21,24,26H,6-11,16-20H2,1-5H3,(H,29,32)
InChIKeyBDWASGATLZLWQR-UHFFFAOYSA-N
MW439.69 g/mol
LogP5.72
Rot. Bonds8

About 4-[3-(3-pentylpiperidin-1-yl)azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide

4-[3-(3-pentylpiperidin-1-yl)azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide (PubChem CID 176984301) has the molecular formula C28H45N3O and a molecular weight of 439.69 g/mol. Its IUPAC name is 4-[3-(3-pentylpiperidin-1-yl)azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide.

Molecular Properties

Compound Name4-[3-(3-pentylpiperidin-1-yl)azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide
PubChem CID176984301
Molecular FormulaC28H45N3O
Molecular Weight439.69 g/mol
Exact Mass439.36
IUPAC Name4-[3-(3-pentylpiperidin-1-yl)azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide
SMILESCCCCCC1CCCN(C2CN(c3ccc(C(=O)NC4C(C)(C)CC4(C)C)cc3)C2)C1
InChIInChI=1S/C28H45N3O/c1-6-7-8-10-21-11-9-16-30(17-21)24-18-31(19-24)23-14-12-22(13-15-23)25(32)29-26-27(2,3)20-28(26,4)5/h12-15,21,24,26H,6-11,16-20H2,1-5H3,(H,29,32)
InChIKeyBDWASGATLZLWQR-UHFFFAOYSA-N
XLogP5.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.69
LogP ≤ 55.72
H-Bond Donors ≤ 51
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 4-[3-(3-pentylpiperidin-1-yl)azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide?
The IUPAC name of 4-[3-(3-pentylpiperidin-1-yl)azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide (CID 176984301) is 4-[3-(3-pentylpiperidin-1-yl)azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide.
What is the SMILES notation for 4-[3-(3-pentylpiperidin-1-yl)azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide?
The canonical SMILES for 4-[3-(3-pentylpiperidin-1-yl)azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide is CCCCCC1CCCN(C2CN(c3ccc(C(=O)NC4C(C)(C)CC4(C)C)cc3)C2)C1.
What is the InChIKey of 4-[3-(3-pentylpiperidin-1-yl)azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide?
The InChIKey is BDWASGATLZLWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O/c1-6-7-8-10-21-11-9-16-30(17-21)24-18-31(19-24)23-14-12-22(13-15-23)25(32)29-26-27(2,3)20-28(26,4)5/h12-15,21,24,26H,6-11,16-20H2,1-5H3,(H,29,32).
What are the key properties of 4-[3-(3-pentylpiperidin-1-yl)azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide?
4-[3-(3-pentylpiperidin-1-yl)azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide has a molecular weight of 439.69 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-pentylpiperidin-1-yl)azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide is sourced from PubChem (CID 176984301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).