2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(methylamino)propan-1-one;dihydrochloride

C24H35Cl2N3O — CID 166680108

IUPAC2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(methylamino)propan-1-one;dihydrochloride
SMILESCNCC(Cc1ccccc1)C(=O)N1CCC(c2ccccc2)(N(C)C)CC1.Cl.Cl
InChIInChI=1S/C24H33N3O.2ClH/c1-25-19-21(18-20-10-6-4-7-11-20)23(28)27-16-14-24(15-17-27,26(2)3)22-12-8-5-9-13-22;;/h4-13,21,25H,14-19H2,1-3H3;2*1H
InChIKeyBOWHXTHODKPHKW-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.99
Rot. Bonds7

About 2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(methylamino)propan-1-one;dihydrochloride

2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(methylamino)propan-1-one;dihydrochloride (PubChem CID 166680108) has the molecular formula C24H35Cl2N3O and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(methylamino)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(methylamino)propan-1-one;dihydrochloride
PubChem CID166680108
Molecular FormulaC24H35Cl2N3O
Molecular Weight452.47 g/mol
Exact Mass451.22
IUPAC Name2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(methylamino)propan-1-one;dihydrochloride
SMILESCNCC(Cc1ccccc1)C(=O)N1CCC(c2ccccc2)(N(C)C)CC1.Cl.Cl
InChIInChI=1S/C24H33N3O.2ClH/c1-25-19-21(18-20-10-6-4-7-11-20)23(28)27-16-14-24(15-17-27,26(2)3)22-12-8-5-9-13-22;;/h4-13,21,25H,14-19H2,1-3H3;2*1H
InChIKeyBOWHXTHODKPHKW-UHFFFAOYSA-N
XLogP3.99
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(ethylamino)propan-1-one
CID 156758983
(2R,3R)-3-amino-2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]butan-1-one;dihydrochloride
CID 156759016
(2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one
CID 156758850
1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(2-fluorophenyl)-2-(methylaminomethyl)butan-1-one
CID 166680141
(2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(3-fluorophenyl)-2-(methylaminomethyl)butan-1-one
CID 156758872
(2R)-2-benzyl-3-(methylamino)propanoic acid;hydrochloride
CID 170899624
1-[4-(dimethylamino)-4-(3-fluorophenyl)piperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one
CID 166680199
2-(aminomethyl)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-phenylpentan-1-one;dihydrochloride
CID 166680112
benzyl N-[(2S,3R)-2-[4-(dimethylamino)-4-phenylpiperidine-1-carbonyl]-3-phenylbutyl]-N-methylcarbamate
CID 156758965
1-[4-(dimethylamino)-4-(4-fluorophenyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 166689549
1-(2-benzyl-3-methylbutanoyl)-4-phenylpiperidine-4-carboxylic acid
CID 119168430
1-[4-(dimethylamino)-4-(3-fluorophenyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 166689497

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(methylamino)propan-1-one;dihydrochloride?
The IUPAC name of 2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(methylamino)propan-1-one;dihydrochloride (CID 166680108) is 2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(methylamino)propan-1-one;dihydrochloride.
What is the SMILES notation for 2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(methylamino)propan-1-one;dihydrochloride?
The canonical SMILES for 2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(methylamino)propan-1-one;dihydrochloride is CNCC(Cc1ccccc1)C(=O)N1CCC(c2ccccc2)(N(C)C)CC1.Cl.Cl.
What is the InChIKey of 2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(methylamino)propan-1-one;dihydrochloride?
The InChIKey is BOWHXTHODKPHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O.2ClH/c1-25-19-21(18-20-10-6-4-7-11-20)23(28)27-16-14-24(15-17-27,26(2)3)22-12-8-5-9-13-22;;/h4-13,21,25H,14-19H2,1-3H3;2*1H.
What are the key properties of 2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(methylamino)propan-1-one;dihydrochloride?
2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(methylamino)propan-1-one;dihydrochloride has a molecular weight of 452.47 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(methylamino)propan-1-one;dihydrochloride is sourced from PubChem (CID 166680108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).