(2R,3R)-3-amino-2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]butan-1-one;dihydrochloride

C24H35Cl2N3O — CID 156759016

IUPAC(2R,3R)-3-amino-2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]butan-1-one;dihydrochloride
SMILESC[C@@H](N)[C@@H](Cc1ccccc1)C(=O)N1CCC(c2ccccc2)(N(C)C)CC1.Cl.Cl
InChIInChI=1S/C24H33N3O.2ClH/c1-19(25)22(18-20-10-6-4-7-11-20)23(28)27-16-14-24(15-17-27,26(2)3)21-12-8-5-9-13-21;;/h4-13,19,22H,14-18,25H2,1-3H3;2*1H/t19-,22-;;/m1../s1
InChIKeyWVJYOMALGXIGED-WYWDDXCHSA-N
MW452.47 g/mol
LogP4.12
Rot. Bonds6

About (2R,3R)-3-amino-2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]butan-1-one;dihydrochloride

(2R,3R)-3-amino-2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]butan-1-one;dihydrochloride (PubChem CID 156759016) has the molecular formula C24H35Cl2N3O and a molecular weight of 452.47 g/mol. Its IUPAC name is (2R,3R)-3-amino-2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2R,3R)-3-amino-2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]butan-1-one;dihydrochloride
PubChem CID156759016
Molecular FormulaC24H35Cl2N3O
Molecular Weight452.47 g/mol
Exact Mass451.22
IUPAC Name(2R,3R)-3-amino-2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]butan-1-one;dihydrochloride
SMILESC[C@@H](N)[C@@H](Cc1ccccc1)C(=O)N1CCC(c2ccccc2)(N(C)C)CC1.Cl.Cl
InChIInChI=1S/C24H33N3O.2ClH/c1-19(25)22(18-20-10-6-4-7-11-20)23(28)27-16-14-24(15-17-27,26(2)3)21-12-8-5-9-13-21;;/h4-13,19,22H,14-18,25H2,1-3H3;2*1H/t19-,22-;;/m1../s1
InChIKeyWVJYOMALGXIGED-WYWDDXCHSA-N
XLogP4.12
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3R)-3-amino-2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]butan-1-one;dihydrochloride with MolForge

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Related Compounds

2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(methylamino)propan-1-one;dihydrochloride
CID 166680108
2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(ethylamino)propan-1-one
CID 156758983
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-(2-benzyl-3-methylbutanoyl)-4-phenylpiperidine-4-carboxylic acid
CID 119168430
(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
4-[(2R)-2-aminopropanoyl]-N-benzyl-N-methylpiperazine-1-carboxamide;hydrochloride
CID 119296596
1-[4-(dimethylamino)-4-(3-fluorophenyl)piperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one
CID 166680199
1-[4-(dimethylamino)-4-(4-fluorophenyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 166689549
3-amino-1-(4-benzylpiperazin-1-yl)-2-methylbutan-1-one;dihydrochloride
CID 120502407

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-amino-2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of (2R,3R)-3-amino-2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]butan-1-one;dihydrochloride (CID 156759016) is (2R,3R)-3-amino-2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for (2R,3R)-3-amino-2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for (2R,3R)-3-amino-2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]butan-1-one;dihydrochloride is C[C@@H](N)[C@@H](Cc1ccccc1)C(=O)N1CCC(c2ccccc2)(N(C)C)CC1.Cl.Cl.
What is the InChIKey of (2R,3R)-3-amino-2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is WVJYOMALGXIGED-WYWDDXCHSA-N. The full InChI is InChI=1S/C24H33N3O.2ClH/c1-19(25)22(18-20-10-6-4-7-11-20)23(28)27-16-14-24(15-17-27,26(2)3)21-12-8-5-9-13-21;;/h4-13,19,22H,14-18,25H2,1-3H3;2*1H/t19-,22-;;/m1../s1.
What are the key properties of (2R,3R)-3-amino-2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]butan-1-one;dihydrochloride?
(2R,3R)-3-amino-2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 452.47 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-amino-2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 156759016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).