3-[2-(2,4-dichlorophenyl)ethylamino]-1-(4-methylpiperidin-1-yl)propan-1-one

C17H24Cl2N2O — CID 109014364

IUPAC3-[2-(2,4-dichlorophenyl)ethylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)CCNCCc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C17H24Cl2N2O/c1-13-6-10-21(11-7-13)17(22)5-9-20-8-4-14-2-3-15(18)12-16(14)19/h2-3,12-13,20H,4-11H2,1H3
InChIKeyIOAMBKTWGCMVRF-UHFFFAOYSA-N
MW343.30 g/mol
LogP3.77
Rot. Bonds6

About 3-[2-(2,4-dichlorophenyl)ethylamino]-1-(4-methylpiperidin-1-yl)propan-1-one

3-[2-(2,4-dichlorophenyl)ethylamino]-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 109014364) has the molecular formula C17H24Cl2N2O and a molecular weight of 343.30 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethylamino]-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID109014364
Molecular FormulaC17H24Cl2N2O
Molecular Weight343.30 g/mol
Exact Mass342.13
IUPAC Name3-[2-(2,4-dichlorophenyl)ethylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)CCNCCc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C17H24Cl2N2O/c1-13-6-10-21(11-7-13)17(22)5-9-20-8-4-14-2-3-15(18)12-16(14)19/h2-3,12-13,20H,4-11H2,1H3
InChIKeyIOAMBKTWGCMVRF-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dichlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119647602
3-[2-(2,4-dichlorophenyl)ethylamino]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 109033489
1-[4-[2-(2,4-dichlorophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43222996
3-[2-(4-fluorophenyl)ethylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014322
N-[1-[3-(2,4-dichlorophenyl)propanoyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46485063
3-(2,4-dichlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82134878
3-[2-(4-chlorophenyl)ethylamino]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 109028026
3-(2,4-dichlorophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586900
4-[2-[[3-(4-methylpiperidin-1-yl)-3-oxopropyl]amino]ethyl]benzenesulfonamide
CID 109014333
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2,4-dichlorophenyl)propan-1-one;hydrochloride
CID 120817658
3-[2-(3-chlorophenyl)ethylamino]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 109032811
4-[2-(2,4-dichlorophenyl)ethylamino]butanoic acid
CID 43377886

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethylamino]-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethylamino]-1-(4-methylpiperidin-1-yl)propan-1-one (CID 109014364) is 3-[2-(2,4-dichlorophenyl)ethylamino]-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethylamino]-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethylamino]-1-(4-methylpiperidin-1-yl)propan-1-one is CC1CCN(C(=O)CCNCCc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethylamino]-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is IOAMBKTWGCMVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N2O/c1-13-6-10-21(11-7-13)17(22)5-9-20-8-4-14-2-3-15(18)12-16(14)19/h2-3,12-13,20H,4-11H2,1H3.
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethylamino]-1-(4-methylpiperidin-1-yl)propan-1-one?
3-[2-(2,4-dichlorophenyl)ethylamino]-1-(4-methylpiperidin-1-yl)propan-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 3-[2-(2,4-dichlorophenyl)ethylamino]-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 109014364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).