1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride

C22H38Cl2N4O — CID 119647186

IUPAC1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCCNCC1CCN(C(=O)CCN2CCN(c3cccc(C)c3)CC2)CC1.Cl.Cl
InChIInChI=1S/C22H36N4O.2ClH/c1-3-23-18-20-7-11-26(12-8-20)22(27)9-10-24-13-15-25(16-14-24)21-6-4-5-19(2)17-21;;/h4-6,17,20,23H,3,7-16,18H2,1-2H3;2*1H
InChIKeyXWNLCNPUEXULKQ-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.20
Rot. Bonds7

About 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride

1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride (PubChem CID 119647186) has the molecular formula C22H38Cl2N4O and a molecular weight of 445.48 g/mol. Its IUPAC name is 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
PubChem CID119647186
Molecular FormulaC22H38Cl2N4O
Molecular Weight445.48 g/mol
Exact Mass444.24
IUPAC Name1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCCNCC1CCN(C(=O)CCN2CCN(c3cccc(C)c3)CC2)CC1.Cl.Cl
InChIInChI=1S/C22H36N4O.2ClH/c1-3-23-18-20-7-11-26(12-8-20)22(27)9-10-24-13-15-25(16-14-24)21-6-4-5-19(2)17-21;;/h4-6,17,20,23H,3,7-16,18H2,1-2H3;2*1H
InChIKeyXWNLCNPUEXULKQ-UHFFFAOYSA-N
XLogP3.20
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride with MolForge

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Related Compounds

1-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]piperidine-4-carboxylic acid
CID 119349672
3-[4-(3-methylphenyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 119402779
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride
CID 119644243
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 119663793
1-(1,4-diazepan-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119417381
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone;hydrochloride
CID 91659501
1-(2-ethylpiperidin-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109029372
3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride
CID 43810604
1-[2-(aminomethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 119468706
1-[2-(1-aminoethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 119436773
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 119541842
3-[4-(3-methylphenyl)piperazin-1-yl]-N-(pyrrolidin-2-ylmethyl)propanamide;dihydrochloride
CID 119513309

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride (CID 119647186) is 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride is CCNCC1CCN(C(=O)CCN2CCN(c3cccc(C)c3)CC2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is XWNLCNPUEXULKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O.2ClH/c1-3-23-18-20-7-11-26(12-8-20)22(27)9-10-24-13-15-25(16-14-24)21-6-4-5-19(2)17-21;;/h4-6,17,20,23H,3,7-16,18H2,1-2H3;2*1H.
What are the key properties of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride?
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 445.48 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 119647186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).