1-[3-(methylaminomethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride

C22H29ClN2O2 — CID 119397554

IUPAC1-[3-(methylaminomethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride
SMILESCNCC1CCCN(C(=O)CCOc2ccccc2-c2ccccc2)C1.Cl
InChIInChI=1S/C22H28N2O2.ClH/c1-23-16-18-8-7-14-24(17-18)22(25)13-15-26-21-12-6-5-11-20(21)19-9-3-2-4-10-19;/h2-6,9-12,18,23H,7-8,13-17H2,1H3;1H
InChIKeyVDEPXBPGYRZUSP-UHFFFAOYSA-N
MW388.94 g/mol
LogP4.00
Rot. Bonds7

About 1-[3-(methylaminomethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride

1-[3-(methylaminomethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride (PubChem CID 119397554) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride
PubChem CID119397554
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC Name1-[3-(methylaminomethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride
SMILESCNCC1CCCN(C(=O)CCOc2ccccc2-c2ccccc2)C1.Cl
InChIInChI=1S/C22H28N2O2.ClH/c1-23-16-18-8-7-14-24(17-18)22(25)13-15-26-21-12-6-5-11-20(21)19-9-3-2-4-10-19;/h2-6,9-12,18,23H,7-8,13-17H2,1H3;1H
InChIKeyVDEPXBPGYRZUSP-UHFFFAOYSA-N
XLogP4.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride
CID 119650964
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-phenylphenoxy)propan-1-one
CID 119650965
4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124685926
1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119394761
3-(2-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119539606
3-(4-fluorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119395905
3-(2,4-dimethylphenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124594599
3-(4-methoxyphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119395321
4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124594630
3-methoxy-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119395545
3-(2,3-dimethylphenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124613323
1-(3-methylpiperazin-1-yl)-3-(2-phenylphenoxy)propan-1-one;hydrochloride
CID 119579309

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride (CID 119397554) is 1-[3-(methylaminomethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(methylaminomethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(methylaminomethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride is CNCC1CCCN(C(=O)CCOc2ccccc2-c2ccccc2)C1.Cl.
What is the InChIKey of 1-[3-(methylaminomethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride?
The InChIKey is VDEPXBPGYRZUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2.ClH/c1-23-16-18-8-7-14-24(17-18)22(25)13-15-26-21-12-6-5-11-20(21)19-9-3-2-4-10-19;/h2-6,9-12,18,23H,7-8,13-17H2,1H3;1H.
What are the key properties of 1-[3-(methylaminomethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride?
1-[3-(methylaminomethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride has a molecular weight of 388.94 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylaminomethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119397554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).