4-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride

C20H28ClFN2O2 — CID 119622521

IUPAC4-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride
SMILESCC(CC(=O)N1CCC(NCC2CC2)CC1)C(=O)c1cccc(F)c1.Cl
InChIInChI=1S/C20H27FN2O2.ClH/c1-14(20(25)16-3-2-4-17(21)12-16)11-19(24)23-9-7-18(8-10-23)22-13-15-5-6-15;/h2-4,12,14-15,18,22H,5-11,13H2,1H3;1H
InChIKeyCNUJBIYFIVMEIS-UHFFFAOYSA-N
MW382.91 g/mol
LogP3.45
Rot. Bonds7

About 4-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride

4-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride (PubChem CID 119622521) has the molecular formula C20H28ClFN2O2 and a molecular weight of 382.91 g/mol. Its IUPAC name is 4-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name4-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride
PubChem CID119622521
Molecular FormulaC20H28ClFN2O2
Molecular Weight382.91 g/mol
Exact Mass382.18
IUPAC Name4-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride
SMILESCC(CC(=O)N1CCC(NCC2CC2)CC1)C(=O)c1cccc(F)c1.Cl
InChIInChI=1S/C20H27FN2O2.ClH/c1-14(20(25)16-3-2-4-17(21)12-16)11-19(24)23-9-7-18(8-10-23)22-13-15-5-6-15;/h2-4,12,14-15,18,22H,5-11,13H2,1H3;1H
InChIKeyCNUJBIYFIVMEIS-UHFFFAOYSA-N
XLogP3.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluorophenyl)-4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbutane-1,4-dione
CID 71984258
4-[4-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride
CID 119517719
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-fluorophenyl)propan-1-one
CID 119621964
4-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione
CID 119593688
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one
CID 119622399
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride
CID 119624500
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-propan-2-ylphenyl)butan-1-one;hydrochloride
CID 119622481
(3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112351
1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118066
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one
CID 119621899
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 81483492
2-(2-chloro-4-fluorophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119625550

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride?
The IUPAC name of 4-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride (CID 119622521) is 4-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride.
What is the SMILES notation for 4-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride?
The canonical SMILES for 4-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride is CC(CC(=O)N1CCC(NCC2CC2)CC1)C(=O)c1cccc(F)c1.Cl.
What is the InChIKey of 4-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride?
The InChIKey is CNUJBIYFIVMEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2.ClH/c1-14(20(25)16-3-2-4-17(21)12-16)11-19(24)23-9-7-18(8-10-23)22-13-15-5-6-15;/h2-4,12,14-15,18,22H,5-11,13H2,1H3;1H.
What are the key properties of 4-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride?
4-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride has a molecular weight of 382.91 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride is sourced from PubChem (CID 119622521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).