(2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one

C25H35N3O — CID 156758850

IUPAC(2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one
SMILESCNC[C@@H](C(=O)N1CCC(c2ccccc2)(N(C)C)CC1)[C@@H](C)c1ccccc1
InChIInChI=1S/C25H35N3O/c1-20(21-11-7-5-8-12-21)23(19-26-2)24(29)28-17-15-25(16-18-28,27(3)4)22-13-9-6-10-14-22/h5-14,20,23,26H,15-19H2,1-4H3/t20-,23+/m0/s1
InChIKeyXMIWGWYAMWSOFN-NZQKXSOJSA-N
MW393.58 g/mol
LogP3.71
Rot. Bonds7

About (2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one

(2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one (PubChem CID 156758850) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is (2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one.

Molecular Properties

Compound Name(2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one
PubChem CID156758850
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC Name(2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one
SMILESCNC[C@@H](C(=O)N1CCC(c2ccccc2)(N(C)C)CC1)[C@@H](C)c1ccccc1
InChIInChI=1S/C25H35N3O/c1-20(21-11-7-5-8-12-21)23(19-26-2)24(29)28-17-15-25(16-18-28,27(3)4)22-13-9-6-10-14-22/h5-14,20,23,26H,15-19H2,1-4H3/t20-,23+/m0/s1
InChIKeyXMIWGWYAMWSOFN-NZQKXSOJSA-N
XLogP3.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(3-fluorophenyl)-2-(methylaminomethyl)butan-1-one
CID 156758872
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
benzyl N-[(2S,3R)-2-[4-(dimethylamino)-4-phenylpiperidine-1-carbonyl]-3-phenylbutyl]-N-methylcarbamate
CID 156758965
2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(methylamino)propan-1-one;dihydrochloride
CID 166680108
2-(aminomethyl)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-phenylpentan-1-one;dihydrochloride
CID 166680112
(2R,3R)-3-amino-2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]butan-1-one;dihydrochloride
CID 156759016
2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(ethylamino)propan-1-one
CID 156758983
2-(aminomethyl)-1-[4-(methylamino)-4-phenylpiperidin-1-yl]-3-phenylpentan-1-one
CID 166680155
1-[2-(methylamino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 62639706
2-methyl-3-(4-methyl-4-phenylpiperidin-1-yl)-3-oxopropanoic acid
CID 122065781
1-(2-benzyl-3-methylbutanoyl)-4-phenylpiperidine-4-carboxylic acid
CID 119168430

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one?
The IUPAC name of (2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one (CID 156758850) is (2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one.
What is the SMILES notation for (2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one?
The canonical SMILES for (2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one is CNC[C@@H](C(=O)N1CCC(c2ccccc2)(N(C)C)CC1)[C@@H](C)c1ccccc1.
What is the InChIKey of (2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one?
The InChIKey is XMIWGWYAMWSOFN-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H35N3O/c1-20(21-11-7-5-8-12-21)23(19-26-2)24(29)28-17-15-25(16-18-28,27(3)4)22-13-9-6-10-14-22/h5-14,20,23,26H,15-19H2,1-4H3/t20-,23+/m0/s1.
What are the key properties of (2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one?
(2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one has a molecular weight of 393.58 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one is sourced from PubChem (CID 156758850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).