1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(2-fluorophenyl)-2-(methylaminomethyl)butan-1-one

C25H34FN3O — CID 166680141

IUPAC1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(2-fluorophenyl)-2-(methylaminomethyl)butan-1-one
SMILESCNCC(C(=O)N1CCC(c2ccccc2)(N(C)C)CC1)C(C)c1ccccc1F
InChIInChI=1S/C25H34FN3O/c1-19(21-12-8-9-13-23(21)26)22(18-27-2)24(30)29-16-14-25(15-17-29,28(3)4)20-10-6-5-7-11-20/h5-13,19,22,27H,14-18H2,1-4H3
InChIKeyPNUVKOQIXRQEHR-UHFFFAOYSA-N
MW411.57 g/mol
LogP3.84
Rot. Bonds7

About 1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(2-fluorophenyl)-2-(methylaminomethyl)butan-1-one

1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(2-fluorophenyl)-2-(methylaminomethyl)butan-1-one (PubChem CID 166680141) has the molecular formula C25H34FN3O and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(2-fluorophenyl)-2-(methylaminomethyl)butan-1-one.

Molecular Properties

Compound Name1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(2-fluorophenyl)-2-(methylaminomethyl)butan-1-one
PubChem CID166680141
Molecular FormulaC25H34FN3O
Molecular Weight411.57 g/mol
Exact Mass411.27
IUPAC Name1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(2-fluorophenyl)-2-(methylaminomethyl)butan-1-one
SMILESCNCC(C(=O)N1CCC(c2ccccc2)(N(C)C)CC1)C(C)c1ccccc1F
InChIInChI=1S/C25H34FN3O/c1-19(21-12-8-9-13-23(21)26)22(18-27-2)24(30)29-16-14-25(15-17-29,28(3)4)20-10-6-5-7-11-20/h5-13,19,22,27H,14-18H2,1-4H3
InChIKeyPNUVKOQIXRQEHR-UHFFFAOYSA-N
XLogP3.84
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one
CID 156758850
(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
2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(methylamino)propan-1-one;dihydrochloride
CID 166680108
(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-(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
3-(2-fluorophenyl)-N,2-dimethylbutan-1-amine
CID 81016538
1-[4-(dimethylamino)-4-(4-fluorophenyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 166689549
(2S)-2-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-methyl-1-morpholin-4-ylbutan-1-one
CID 97334468
1-[3-(2-fluorophenyl)-2-methylpropanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168537

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(2-fluorophenyl)-2-(methylaminomethyl)butan-1-one?
The IUPAC name of 1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(2-fluorophenyl)-2-(methylaminomethyl)butan-1-one (CID 166680141) is 1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(2-fluorophenyl)-2-(methylaminomethyl)butan-1-one.
What is the SMILES notation for 1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(2-fluorophenyl)-2-(methylaminomethyl)butan-1-one?
The canonical SMILES for 1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(2-fluorophenyl)-2-(methylaminomethyl)butan-1-one is CNCC(C(=O)N1CCC(c2ccccc2)(N(C)C)CC1)C(C)c1ccccc1F.
What is the InChIKey of 1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(2-fluorophenyl)-2-(methylaminomethyl)butan-1-one?
The InChIKey is PNUVKOQIXRQEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O/c1-19(21-12-8-9-13-23(21)26)22(18-27-2)24(30)29-16-14-25(15-17-29,28(3)4)20-10-6-5-7-11-20/h5-13,19,22,27H,14-18H2,1-4H3.
What are the key properties of 1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(2-fluorophenyl)-2-(methylaminomethyl)butan-1-one?
1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(2-fluorophenyl)-2-(methylaminomethyl)butan-1-one has a molecular weight of 411.57 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(2-fluorophenyl)-2-(methylaminomethyl)butan-1-one is sourced from PubChem (CID 166680141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).