2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide

C24H30ClFN4O2 — CID 39783235

IUPAC2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2CCN(CC(=O)N(C)Cc3c(F)cccc3Cl)CC2)c1C
InChIInChI=1S/C24H30ClFN4O2/c1-17-6-4-9-22(18(17)2)27-23(31)15-29-10-12-30(13-11-29)16-24(32)28(3)14-19-20(25)7-5-8-21(19)26/h4-9H,10-16H2,1-3H3,(H,27,31)
InChIKeyZMLMPTMDYMBPET-UHFFFAOYSA-N
MW460.98 g/mol
LogP3.31
Rot. Bonds7

About 2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide

2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 39783235) has the molecular formula C24H30ClFN4O2 and a molecular weight of 460.98 g/mol. Its IUPAC name is 2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID39783235
Molecular FormulaC24H30ClFN4O2
Molecular Weight460.98 g/mol
Exact Mass460.20
IUPAC Name2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2CCN(CC(=O)N(C)Cc3c(F)cccc3Cl)CC2)c1C
InChIInChI=1S/C24H30ClFN4O2/c1-17-6-4-9-22(18(17)2)27-23(31)15-29-10-12-30(13-11-29)16-24(32)28(3)14-19-20(25)7-5-8-21(19)26/h4-9H,10-16H2,1-3H3,(H,27,31)
InChIKeyZMLMPTMDYMBPET-UHFFFAOYSA-N
XLogP3.31
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide
CID 31692312
N-[(2-chloro-6-fluorophenyl)methyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-N-methylacetamide
CID 55461829
2-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9435125
N-(3-chloro-2-methylphenyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 22199009
N-(3-chloro-2-methylphenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 6465296
2-[4-(acetamidomethyl)piperidin-1-yl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 55739343
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 119919099
N-(2,3-dimethylphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 17407836
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
CID 53284671
2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9435355
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 29161450
(2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N,N-dimethylpropanamide
CID 8694603

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide (CID 39783235) is 2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CN2CCN(CC(=O)N(C)Cc3c(F)cccc3Cl)CC2)c1C.
What is the InChIKey of 2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is ZMLMPTMDYMBPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN4O2/c1-17-6-4-9-22(18(17)2)27-23(31)15-29-10-12-30(13-11-29)16-24(32)28(3)14-19-20(25)7-5-8-21(19)26/h4-9H,10-16H2,1-3H3,(H,27,31).
What are the key properties of 2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 460.98 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 39783235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).