2-(aminomethyl)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-phenylpentan-1-one;dihydrochloride

C25H37Cl2N3O — CID 166680112

IUPAC2-(aminomethyl)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-phenylpentan-1-one;dihydrochloride
SMILESCCC(c1ccccc1)C(CN)C(=O)N1CCC(c2ccccc2)(N(C)C)CC1.Cl.Cl
InChIInChI=1S/C25H35N3O.2ClH/c1-4-22(20-11-7-5-8-12-20)23(19-26)24(29)28-17-15-25(16-18-28,27(2)3)21-13-9-6-10-14-21;;/h5-14,22-23H,4,15-19,26H2,1-3H3;2*1H
InChIKeyOAMADOIYYTWBOF-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.68
Rot. Bonds7

About 2-(aminomethyl)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-phenylpentan-1-one;dihydrochloride

2-(aminomethyl)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-phenylpentan-1-one;dihydrochloride (PubChem CID 166680112) has the molecular formula C25H37Cl2N3O and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-(aminomethyl)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-phenylpentan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-phenylpentan-1-one;dihydrochloride
PubChem CID166680112
Molecular FormulaC25H37Cl2N3O
Molecular Weight466.50 g/mol
Exact Mass465.23
IUPAC Name2-(aminomethyl)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-phenylpentan-1-one;dihydrochloride
SMILESCCC(c1ccccc1)C(CN)C(=O)N1CCC(c2ccccc2)(N(C)C)CC1.Cl.Cl
InChIInChI=1S/C25H35N3O.2ClH/c1-4-22(20-11-7-5-8-12-20)23(19-26)24(29)28-17-15-25(16-18-28,27(2)3)21-13-9-6-10-14-21;;/h5-14,22-23H,4,15-19,26H2,1-3H3;2*1H
InChIKeyOAMADOIYYTWBOF-UHFFFAOYSA-N
XLogP4.68
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-1-[4-(methylamino)-4-phenylpiperidin-1-yl]-3-phenylpentan-1-one
CID 166680155
(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
benzyl N-[(2S,3R)-2-[4-(dimethylamino)-4-phenylpiperidine-1-carbonyl]-3-phenylbutyl]-N-methylcarbamate
CID 156758965
(2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(3-fluorophenyl)-2-(methylaminomethyl)butan-1-one
CID 156758872
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
1-[4-(dimethylamino)-4-(3-fluorophenyl)piperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one
CID 166680199
1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(2-fluorophenyl)-2-(methylaminomethyl)butan-1-one
CID 166680141
3-amino-1-(4,4-dimethylpiperidin-1-yl)-2-phenylpropan-1-one
CID 62937432
2-ethyl-3-phenylpentanamide
CID 59893710
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone;dihydrochloride
CID 120808886

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-phenylpentan-1-one;dihydrochloride?
The IUPAC name of 2-(aminomethyl)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-phenylpentan-1-one;dihydrochloride (CID 166680112) is 2-(aminomethyl)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-phenylpentan-1-one;dihydrochloride.
What is the SMILES notation for 2-(aminomethyl)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-phenylpentan-1-one;dihydrochloride?
The canonical SMILES for 2-(aminomethyl)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-phenylpentan-1-one;dihydrochloride is CCC(c1ccccc1)C(CN)C(=O)N1CCC(c2ccccc2)(N(C)C)CC1.Cl.Cl.
What is the InChIKey of 2-(aminomethyl)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-phenylpentan-1-one;dihydrochloride?
The InChIKey is OAMADOIYYTWBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O.2ClH/c1-4-22(20-11-7-5-8-12-20)23(19-26)24(29)28-17-15-25(16-18-28,27(2)3)21-13-9-6-10-14-21;;/h5-14,22-23H,4,15-19,26H2,1-3H3;2*1H.
What are the key properties of 2-(aminomethyl)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-phenylpentan-1-one;dihydrochloride?
2-(aminomethyl)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-phenylpentan-1-one;dihydrochloride has a molecular weight of 466.50 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-phenylpentan-1-one;dihydrochloride is sourced from PubChem (CID 166680112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).