2-(4-tert-butylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one

C20H32N2O2 — CID 119395820

IUPAC2-(4-tert-butylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
SMILESCNCC1CCCN(C(=O)C(C)Oc2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C20H32N2O2/c1-15(19(23)22-12-6-7-16(14-22)13-21-5)24-18-10-8-17(9-11-18)20(2,3)4/h8-11,15-16,21H,6-7,12-14H2,1-5H3
InChIKeyPZLJCRSZJNRAAY-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.21
Rot. Bonds5

About 2-(4-tert-butylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one

2-(4-tert-butylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one (PubChem CID 119395820) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
PubChem CID119395820
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name2-(4-tert-butylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
SMILESCNCC1CCCN(C(=O)C(C)Oc2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C20H32N2O2/c1-15(19(23)22-12-6-7-16(14-22)13-21-5)24-18-10-8-17(9-11-18)20(2,3)4/h8-11,15-16,21H,6-7,12-14H2,1-5H3
InChIKeyPZLJCRSZJNRAAY-UHFFFAOYSA-N
XLogP3.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 119397025
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-phenylphenoxy)propan-1-one
CID 119398780
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one
CID 119395779
(2R)-2-(4-bromophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124613300
2-(3-bromophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119397803
2-(4-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119649470
(2R)-2-(4-tert-butylphenoxy)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one
CID 97213552
(2S)-2-(4-tert-butylphenoxy)-1-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one
CID 97213549
2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 17046898
N-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-3-yl]ethanesulfonamide
CID 47082365
2-(2-chlorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119396508
1-[4-(methylaminomethyl)piperidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one
CID 119543670

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(4-tert-butylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one (CID 119395820) is 2-(4-tert-butylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-tert-butylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one is CNCC1CCCN(C(=O)C(C)Oc2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The InChIKey is PZLJCRSZJNRAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-15(19(23)22-12-6-7-16(14-22)13-21-5)24-18-10-8-17(9-11-18)20(2,3)4/h8-11,15-16,21H,6-7,12-14H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
2-(4-tert-butylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one has a molecular weight of 332.49 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 119395820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).