2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C20H24Cl2N4O — CID 51934519

IUPAC2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESC[C@@H](c1ccc(Cl)cc1Cl)N(C)CC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H24Cl2N4O/c1-15(17-7-6-16(21)13-18(17)22)24(2)14-20(27)26-11-9-25(10-12-26)19-5-3-4-8-23-19/h3-8,13,15H,9-12,14H2,1-2H3/t15-/m0/s1
InChIKeyCBLRITHFPKHTEJ-HNNXBMFYSA-N
MW407.35 g/mol
LogP3.73
Rot. Bonds5

About 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 51934519) has the molecular formula C20H24Cl2N4O and a molecular weight of 407.35 g/mol. Its IUPAC name is 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID51934519
Molecular FormulaC20H24Cl2N4O
Molecular Weight407.35 g/mol
Exact Mass406.13
IUPAC Name2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESC[C@@H](c1ccc(Cl)cc1Cl)N(C)CC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H24Cl2N4O/c1-15(17-7-6-16(21)13-18(17)22)24(2)14-20(27)26-11-9-25(10-12-26)19-5-3-4-8-23-19/h3-8,13,15H,9-12,14H2,1-2H3/t15-/m0/s1
InChIKeyCBLRITHFPKHTEJ-HNNXBMFYSA-N
XLogP3.73
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 55569273
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8805035
N-[(4-chlorophenyl)methyl]-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 113162741
2-(5-chloro-2-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110767256
2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004774
3-[1-(2-chlorophenyl)ethylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 55572653
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 719964
2-(4-bromo-N-methylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 141220319
N,4-dimethyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2953239
1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 2953997
2-(methylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120703285

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 51934519) is 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is C[C@@H](c1ccc(Cl)cc1Cl)N(C)CC(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is CBLRITHFPKHTEJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O/c1-15(17-7-6-16(21)13-18(17)22)24(2)14-20(27)26-11-9-25(10-12-26)19-5-3-4-8-23-19/h3-8,13,15H,9-12,14H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 407.35 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 51934519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).