3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one

C20H32N2O — CID 119543706

IUPAC3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
SMILESCNCC1CCN(C(=O)CCc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C20H32N2O/c1-20(2,3)18-8-5-16(6-9-18)7-10-19(23)22-13-11-17(12-14-22)15-21-4/h5-6,8-9,17,21H,7,10-15H2,1-4H3
InChIKeyUDMWGOZWFWXYRJ-UHFFFAOYSA-N
MW316.49 g/mol
LogP3.37
Rot. Bonds5

About 3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one

3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one (PubChem CID 119543706) has the molecular formula C20H32N2O and a molecular weight of 316.49 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
PubChem CID119543706
Molecular FormulaC20H32N2O
Molecular Weight316.49 g/mol
Exact Mass316.25
IUPAC Name3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
SMILESCNCC1CCN(C(=O)CCc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C20H32N2O/c1-20(2,3)18-8-5-16(6-9-18)7-10-19(23)22-13-11-17(12-14-22)15-21-4/h5-6,8-9,17,21H,7,10-15H2,1-4H3
InChIKeyUDMWGOZWFWXYRJ-UHFFFAOYSA-N
XLogP3.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(difluoromethoxy)phenyl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119545666
3-(4-tert-butylphenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 112537676
3-(4-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119541459
N-[1-[3-(4-tert-butylphenyl)propanoyl]piperidin-4-yl]methanesulfonamide
CID 55484384
3-(4-tert-butylphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561168
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619
6-(4-methoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]hexan-1-one
CID 119544131
[5-(4-tert-butylphenyl)furan-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545920
3-(3-fluoro-4-methoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119543300
1-(4-aminopiperidin-1-yl)-5-(4-tert-butylphenyl)pentan-1-one
CID 119374228
3-(4-tert-butylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 110721422
3-(4-chlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119644784

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one (CID 119543706) is 3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one is CNCC1CCN(C(=O)CCc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The InChIKey is UDMWGOZWFWXYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O/c1-20(2,3)18-8-5-16(6-9-18)7-10-19(23)22-13-11-17(12-14-22)15-21-4/h5-6,8-9,17,21H,7,10-15H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one?
3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one has a molecular weight of 316.49 g/mol, XLogP of 3.37, 5 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-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 119543706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).