2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride

C23H39Cl2N3O — CID 119646213

IUPAC2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride
SMILESCCNCC1CCN(C(=O)C(C)N2CCC(Cc3ccccc3)CC2)CC1.Cl.Cl
InChIInChI=1S/C23H37N3O.2ClH/c1-3-24-18-22-11-15-26(16-12-22)23(27)19(2)25-13-9-21(10-14-25)17-20-7-5-4-6-8-20;;/h4-8,19,21-22,24H,3,9-18H2,1-2H3;2*1H
InChIKeyWJVIWXWDQYSSQL-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.02
Rot. Bonds7

About 2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride

2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride (PubChem CID 119646213) has the molecular formula C23H39Cl2N3O and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride
PubChem CID119646213
Molecular FormulaC23H39Cl2N3O
Molecular Weight444.49 g/mol
Exact Mass443.25
IUPAC Name2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride
SMILESCCNCC1CCN(C(=O)C(C)N2CCC(Cc3ccccc3)CC2)CC1.Cl.Cl
InChIInChI=1S/C23H37N3O.2ClH/c1-3-24-18-22-11-15-26(16-12-22)23(27)19(2)25-13-9-21(10-14-25)17-20-7-5-4-6-8-20;;/h4-8,19,21-22,24H,3,9-18H2,1-2H3;2*1H
InChIKeyWJVIWXWDQYSSQL-UHFFFAOYSA-N
XLogP4.02
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-benzylpiperidin-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119349611
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CID 13345092
2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride
CID 119540343
2-(4-benzylpiperidin-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
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4-[2-(4-benzylpiperidin-1-yl)propanoyl]-1,4-diazepane-1-carboxamide
CID 136524901
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CID 20986530
(3R)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
CID 100840635
2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
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(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
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(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 9431608
(2R)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride (CID 119646213) is 2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride is CCNCC1CCN(C(=O)C(C)N2CCC(Cc3ccccc3)CC2)CC1.Cl.Cl.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is WJVIWXWDQYSSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O.2ClH/c1-3-24-18-22-11-15-26(16-12-22)23(27)19(2)25-13-9-21(10-14-25)17-20-7-5-4-6-8-20;;/h4-8,19,21-22,24H,3,9-18H2,1-2H3;2*1H.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride?
2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 444.49 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 119646213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).