3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one

C20H30N2O — CID 119636026

IUPAC3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
SMILESCC(C)(C)c1ccc(CCC(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C20H30N2O/c1-20(2,3)16-7-4-15(5-8-16)6-11-19(23)22-13-12-17-9-10-18(14-22)21-17/h4-5,7-8,17-18,21H,6,9-14H2,1-3H3
InChIKeyIIBJPPGFEKULLH-UHFFFAOYSA-N
MW314.47 g/mol
LogP3.27
Rot. Bonds3

About 3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one

3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one (PubChem CID 119636026) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
PubChem CID119636026
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
SMILESCC(C)(C)c1ccc(CCC(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C20H30N2O/c1-20(2,3)16-7-4-15(5-8-16)6-11-19(23)22-13-12-17-9-10-18(14-22)21-17/h4-5,7-8,17-18,21H,6,9-14H2,1-3H3
InChIKeyIIBJPPGFEKULLH-UHFFFAOYSA-N
XLogP3.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-tert-butylphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561168
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119635594
1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 119635073
3-(4-tert-butylphenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 112537676
3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119543706
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one
CID 119636693
3-(5-chlorothiophen-2-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 119636396
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methoxyphenyl)propan-1-one
CID 119635537
3-(4-tert-butylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 110721422
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119636692
N-[1-[3-(4-tert-butylphenyl)propanoyl]piperidin-4-yl]methanesulfonamide
CID 55484384
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 119637490

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one (CID 119636026) is 3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one is CC(C)(C)c1ccc(CCC(=O)N2CCC3CCC(C2)N3)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The InChIKey is IIBJPPGFEKULLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O/c1-20(2,3)16-7-4-15(5-8-16)6-11-19(23)22-13-12-17-9-10-18(14-22)21-17/h4-5,7-8,17-18,21H,6,9-14H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one has a molecular weight of 314.47 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one is sourced from PubChem (CID 119636026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).