methyl 2-[[2-[5-chloro-2-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethylcarbamoyl]phenoxy]acetyl]amino]acetate

C25H29Cl3N4O5 — CID 18536224

IUPACmethyl 2-[[2-[5-chloro-2-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethylcarbamoyl]phenoxy]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)COc1cc(Cl)ccc1C(=O)NCCN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C25H29Cl3N4O5/c1-36-24(34)14-30-23(33)16-37-22-13-18(26)3-4-19(22)25(35)29-6-7-31-8-10-32(11-9-31)15-17-2-5-20(27)21(28)12-17/h2-5,12-13H,6-11,14-16H2,1H3,(H,29,35)(H,30,33)
InChIKeyDEPQXIXFXWWMON-UHFFFAOYSA-N
MW571.89 g/mol
LogP2.86
Rot. Bonds11

About methyl 2-[[2-[5-chloro-2-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethylcarbamoyl]phenoxy]acetyl]amino]acetate

methyl 2-[[2-[5-chloro-2-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethylcarbamoyl]phenoxy]acetyl]amino]acetate (PubChem CID 18536224) has the molecular formula C25H29Cl3N4O5 and a molecular weight of 571.89 g/mol. Its IUPAC name is methyl 2-[[2-[5-chloro-2-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethylcarbamoyl]phenoxy]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[5-chloro-2-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethylcarbamoyl]phenoxy]acetyl]amino]acetate
PubChem CID18536224
Molecular FormulaC25H29Cl3N4O5
Molecular Weight571.89 g/mol
Exact Mass570.12
IUPAC Namemethyl 2-[[2-[5-chloro-2-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethylcarbamoyl]phenoxy]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)COc1cc(Cl)ccc1C(=O)NCCN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C25H29Cl3N4O5/c1-36-24(34)14-30-23(33)16-37-22-13-18(26)3-4-19(22)25(35)29-6-7-31-8-10-32(11-9-31)15-17-2-5-20(27)21(28)12-17/h2-5,12-13H,6-11,14-16H2,1H3,(H,29,35)(H,30,33)
InChIKeyDEPQXIXFXWWMON-UHFFFAOYSA-N
XLogP2.86
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.89
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[5-chloro-2-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethylcarbamoyl]phenoxy]acetyl]amino]acetate with MolForge

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Related Compounds

4-chloro-N-[2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-2-[2-(dimethylamino)-2-oxoethoxy]benzamide;hydrochloride
CID 22322261
4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]-N-[2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]ethyl]benzamide
CID 18536218
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)acetamide
CID 39302925
2-(2,5-dichlorophenoxy)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide
CID 55660167
2-(2,4-dichlorophenoxy)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 975342
2-(2,4-dichlorophenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]acetamide
CID 42266468
(2,4-dichlorophenyl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19295205
4-chloro-N-[2-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]ethyl]-2-[2-(dimethylamino)-2-oxoethoxy]benzamide;hydrochloride
CID 18536244
N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]benzamide
CID 18536221
N-[(3,4-dichlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide
CID 170795104
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide
CID 39985361
2-(2,5-dichlorophenoxy)-N-[4-(piperidin-1-ylmethyl)phenyl]acetamide
CID 108762057

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[5-chloro-2-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethylcarbamoyl]phenoxy]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[5-chloro-2-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethylcarbamoyl]phenoxy]acetyl]amino]acetate (CID 18536224) is methyl 2-[[2-[5-chloro-2-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethylcarbamoyl]phenoxy]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[5-chloro-2-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethylcarbamoyl]phenoxy]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[5-chloro-2-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethylcarbamoyl]phenoxy]acetyl]amino]acetate is COC(=O)CNC(=O)COc1cc(Cl)ccc1C(=O)NCCN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of methyl 2-[[2-[5-chloro-2-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethylcarbamoyl]phenoxy]acetyl]amino]acetate?
The InChIKey is DEPQXIXFXWWMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl3N4O5/c1-36-24(34)14-30-23(33)16-37-22-13-18(26)3-4-19(22)25(35)29-6-7-31-8-10-32(11-9-31)15-17-2-5-20(27)21(28)12-17/h2-5,12-13H,6-11,14-16H2,1H3,(H,29,35)(H,30,33).
What are the key properties of methyl 2-[[2-[5-chloro-2-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethylcarbamoyl]phenoxy]acetyl]amino]acetate?
methyl 2-[[2-[5-chloro-2-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethylcarbamoyl]phenoxy]acetyl]amino]acetate has a molecular weight of 571.89 g/mol, XLogP of 2.86, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[5-chloro-2-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethylcarbamoyl]phenoxy]acetyl]amino]acetate is sourced from PubChem (CID 18536224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).