4-[3-(azetidin-3-yl)propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide

C28H34ClN3O2 — CID 134413851

IUPAC4-[3-(azetidin-3-yl)propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(CCCC3CNC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C28H34ClN3O2/c1-27(2)25(28(3,4)26(27)34-22-13-12-21(15-30)23(29)14-22)32-24(33)20-10-8-18(9-11-20)6-5-7-19-16-31-17-19/h8-14,19,25-26,31H,5-7,16-17H2,1-4H3,(H,32,33)
InChIKeyZWDCZPWLDXDKEU-UHFFFAOYSA-N
MW480.05 g/mol
LogP5.37
Rot. Bonds8

About 4-[3-(azetidin-3-yl)propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide

4-[3-(azetidin-3-yl)propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide (PubChem CID 134413851) has the molecular formula C28H34ClN3O2 and a molecular weight of 480.05 g/mol. Its IUPAC name is 4-[3-(azetidin-3-yl)propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide.

Molecular Properties

Compound Name4-[3-(azetidin-3-yl)propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
PubChem CID134413851
Molecular FormulaC28H34ClN3O2
Molecular Weight480.05 g/mol
Exact Mass479.23
IUPAC Name4-[3-(azetidin-3-yl)propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(CCCC3CNC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C28H34ClN3O2/c1-27(2)25(28(3,4)26(27)34-22-13-12-21(15-30)23(29)14-22)32-24(33)20-10-8-18(9-11-20)6-5-7-19-16-31-17-19/h8-14,19,25-26,31H,5-7,16-17H2,1-4H3,(H,32,33)
InChIKeyZWDCZPWLDXDKEU-UHFFFAOYSA-N
XLogP5.37
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.05
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(azetidin-3-yl)propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?
The IUPAC name of 4-[3-(azetidin-3-yl)propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide (CID 134413851) is 4-[3-(azetidin-3-yl)propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide.
What is the SMILES notation for 4-[3-(azetidin-3-yl)propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?
The canonical SMILES for 4-[3-(azetidin-3-yl)propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide is CC1(C)C(NC(=O)c2ccc(CCCC3CNC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 4-[3-(azetidin-3-yl)propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?
The InChIKey is ZWDCZPWLDXDKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O2/c1-27(2)25(28(3,4)26(27)34-22-13-12-21(15-30)23(29)14-22)32-24(33)20-10-8-18(9-11-20)6-5-7-19-16-31-17-19/h8-14,19,25-26,31H,5-7,16-17H2,1-4H3,(H,32,33).
What are the key properties of 4-[3-(azetidin-3-yl)propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?
4-[3-(azetidin-3-yl)propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide has a molecular weight of 480.05 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(azetidin-3-yl)propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide is sourced from PubChem (CID 134413851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).