4-(3,4-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one

C17H24Cl2N2O — CID 119397212

IUPAC4-(3,4-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one
SMILESCNCC1CCCN(C(=O)CCCc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C17H24Cl2N2O/c1-20-11-14-5-3-9-21(12-14)17(22)6-2-4-13-7-8-15(18)16(19)10-13/h7-8,10,14,20H,2-6,9,11-12H2,1H3
InChIKeyKGMBDGJZHYPZBQ-UHFFFAOYSA-N
MW343.30 g/mol
LogP3.77
Rot. Bonds6

About 4-(3,4-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one

4-(3,4-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one (PubChem CID 119397212) has the molecular formula C17H24Cl2N2O and a molecular weight of 343.30 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one
PubChem CID119397212
Molecular FormulaC17H24Cl2N2O
Molecular Weight343.30 g/mol
Exact Mass342.13
IUPAC Name4-(3,4-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one
SMILESCNCC1CCCN(C(=O)CCCc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C17H24Cl2N2O/c1-20-11-14-5-3-9-21(12-14)17(22)6-2-4-13-7-8-15(18)16(19)10-13/h7-8,10,14,20H,2-6,9,11-12H2,1H3
InChIKeyKGMBDGJZHYPZBQ-UHFFFAOYSA-N
XLogP3.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4-dichlorophenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119545173
1-(3-aminopiperidin-1-yl)-4-(3,4-dichlorophenyl)butan-1-one;hydrochloride
CID 119379855
4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119396922
3-(3,4-dichlorophenyl)-1-[3-(ethoxymethyl)piperidin-1-yl]propan-1-one
CID 110416463
4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124685926
4-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one
CID 110897013
4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124594630
1-[3-(methylaminomethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78981202
1-[3-(methylaminomethyl)piperidin-1-yl]hexan-1-one;hydrochloride
CID 119396461
4-(3,4-dichlorophenyl)-1-piperazin-1-ylbutan-1-one
CID 83931253
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 119398073
1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119394761

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(3,4-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one (CID 119397212) is 4-(3,4-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(3,4-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one is CNCC1CCCN(C(=O)CCCc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one?
The InChIKey is KGMBDGJZHYPZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N2O/c1-20-11-14-5-3-9-21(12-14)17(22)6-2-4-13-7-8-15(18)16(19)10-13/h7-8,10,14,20H,2-6,9,11-12H2,1H3.
What are the key properties of 4-(3,4-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one?
4-(3,4-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one has a molecular weight of 343.30 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 119397212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).