5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-methylpiperidin-2-one

C14H17Cl2FN2O — CID 64654470

IUPAC5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-methylpiperidin-2-one
SMILESCC(NC1CCC(=O)N(C)C1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2FN2O/c1-8(10-5-13(17)12(16)6-11(10)15)18-9-3-4-14(20)19(2)7-9/h5-6,8-9,18H,3-4,7H2,1-2H3
InChIKeyQRAITRKAYVEUSQ-UHFFFAOYSA-N
MW319.21 g/mol
LogP3.40
Rot. Bonds3

About 5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-methylpiperidin-2-one

5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-methylpiperidin-2-one (PubChem CID 64654470) has the molecular formula C14H17Cl2FN2O and a molecular weight of 319.21 g/mol. Its IUPAC name is 5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-methylpiperidin-2-one
PubChem CID64654470
Molecular FormulaC14H17Cl2FN2O
Molecular Weight319.21 g/mol
Exact Mass318.07
IUPAC Name5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-methylpiperidin-2-one
SMILESCC(NC1CCC(=O)N(C)C1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2FN2O/c1-8(10-5-13(17)12(16)6-11(10)15)18-9-3-4-14(20)19(2)7-9/h5-6,8-9,18H,3-4,7H2,1-2H3
InChIKeyQRAITRKAYVEUSQ-UHFFFAOYSA-N
XLogP3.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Uamc00039
CID 11232124
Gsk1370319A
CID 67461788
2-(S)-Amino-4-(2-chloro-benzylamino)-1-piperidin-1-yl-butan-1-one
CID 11232123
3-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1,3-dimethylcyclobutane-1-carboxamide
CID 23550315
3-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide
CID 23550324
N-(2-chloro-4-fluorobenzyl)-1-isopropyl-5-oxoprolinamide
CID 20968164
(S)-2-Amino-4-[(4-chloro-benzyl)-methyl-amino]-1-piperidin-1-yl-butan-1-one
CID 10019118
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(4-methyl-piperidin-1-yl)-butan-1-one
CID 10403949
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(4-fluoro-piperidin-1-yl)-butan-1-one
CID 11450265
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(3-fluoro-piperidin-1-yl)-butan-1-one
CID 11450266
(2S,4S)-4-(4-chlorobenzylamino)-2-amino-1-(piperidin-1-yl)pentan-1-one
CID 16046127
6-(2,4-Dichlorophenyl)-5-nitropiperidin-2-one
CID 2906626

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-methylpiperidin-2-one?
The IUPAC name of 5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-methylpiperidin-2-one (CID 64654470) is 5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-methylpiperidin-2-one.
What is the SMILES notation for 5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-methylpiperidin-2-one?
The canonical SMILES for 5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-methylpiperidin-2-one is CC(NC1CCC(=O)N(C)C1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-methylpiperidin-2-one?
The InChIKey is QRAITRKAYVEUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2FN2O/c1-8(10-5-13(17)12(16)6-11(10)15)18-9-3-4-14(20)19(2)7-9/h5-6,8-9,18H,3-4,7H2,1-2H3.
What are the key properties of 5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-methylpiperidin-2-one?
5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-methylpiperidin-2-one has a molecular weight of 319.21 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-methylpiperidin-2-one is sourced from PubChem (CID 64654470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).