(2-chloro-4-cyclobutyloxyphenyl)-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methanone

C20H27ClN2O2 — CID 167970435

IUPAC(2-chloro-4-cyclobutyloxyphenyl)-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methanone
SMILESCCN1CCC2CCC(C1)N2C(=O)c1ccc(OC2CCC2)cc1Cl
InChIInChI=1S/C20H27ClN2O2/c1-2-22-11-10-14-6-7-15(13-22)23(14)20(24)18-9-8-17(12-19(18)21)25-16-4-3-5-16/h8-9,12,14-16H,2-7,10-11,13H2,1H3
InChIKeyHLQSQQYOJLOYSR-UHFFFAOYSA-N
MW362.90 g/mol
LogP3.97
Rot. Bonds4

About (2-chloro-4-cyclobutyloxyphenyl)-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methanone

(2-chloro-4-cyclobutyloxyphenyl)-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methanone (PubChem CID 167970435) has the molecular formula C20H27ClN2O2 and a molecular weight of 362.90 g/mol. Its IUPAC name is (2-chloro-4-cyclobutyloxyphenyl)-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4-cyclobutyloxyphenyl)-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methanone
PubChem CID167970435
Molecular FormulaC20H27ClN2O2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC Name(2-chloro-4-cyclobutyloxyphenyl)-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methanone
SMILESCCN1CCC2CCC(C1)N2C(=O)c1ccc(OC2CCC2)cc1Cl
InChIInChI=1S/C20H27ClN2O2/c1-2-22-11-10-14-6-7-15(13-22)23(14)20(24)18-9-8-17(12-19(18)21)25-16-4-3-5-16/h8-9,12,14-16H,2-7,10-11,13H2,1H3
InChIKeyHLQSQQYOJLOYSR-UHFFFAOYSA-N
XLogP3.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2-chloro-4-cyclobutyloxyphenyl)-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyclobutyloxyphenyl)-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methanone?
The IUPAC name of (2-chloro-4-cyclobutyloxyphenyl)-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methanone (CID 167970435) is (2-chloro-4-cyclobutyloxyphenyl)-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methanone.
What is the SMILES notation for (2-chloro-4-cyclobutyloxyphenyl)-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methanone?
The canonical SMILES for (2-chloro-4-cyclobutyloxyphenyl)-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methanone is CCN1CCC2CCC(C1)N2C(=O)c1ccc(OC2CCC2)cc1Cl.
What is the InChIKey of (2-chloro-4-cyclobutyloxyphenyl)-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methanone?
The InChIKey is HLQSQQYOJLOYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2/c1-2-22-11-10-14-6-7-15(13-22)23(14)20(24)18-9-8-17(12-19(18)21)25-16-4-3-5-16/h8-9,12,14-16H,2-7,10-11,13H2,1H3.
What are the key properties of (2-chloro-4-cyclobutyloxyphenyl)-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methanone?
(2-chloro-4-cyclobutyloxyphenyl)-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methanone has a molecular weight of 362.90 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyclobutyloxyphenyl)-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methanone is sourced from PubChem (CID 167970435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).