methyl 4-[2-(2,4-dichloroanilino)-2-oxoethyl]piperazine-1-carboxylate

C14H17Cl2N3O3 — CID 78900235

IUPACmethyl 4-[2-(2,4-dichloroanilino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CC(=O)Nc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C14H17Cl2N3O3/c1-22-14(21)19-6-4-18(5-7-19)9-13(20)17-12-3-2-10(15)8-11(12)16/h2-3,8H,4-7,9H2,1H3,(H,17,20)
InChIKeyWWAONHYYLXOESR-UHFFFAOYSA-N
MW346.21 g/mol
LogP2.32
Rot. Bonds3

About methyl 4-[2-(2,4-dichloroanilino)-2-oxoethyl]piperazine-1-carboxylate

methyl 4-[2-(2,4-dichloroanilino)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 78900235) has the molecular formula C14H17Cl2N3O3 and a molecular weight of 346.21 g/mol. Its IUPAC name is methyl 4-[2-(2,4-dichloroanilino)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(2,4-dichloroanilino)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID78900235
Molecular FormulaC14H17Cl2N3O3
Molecular Weight346.21 g/mol
Exact Mass345.06
IUPAC Namemethyl 4-[2-(2,4-dichloroanilino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CC(=O)Nc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C14H17Cl2N3O3/c1-22-14(21)19-6-4-18(5-7-19)9-13(20)17-12-3-2-10(15)8-11(12)16/h2-3,8H,4-7,9H2,1H3,(H,17,20)
InChIKeyWWAONHYYLXOESR-UHFFFAOYSA-N
XLogP2.32
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dichlorophenyl)-2-[4-(2-methoxyacetyl)piperazin-1-yl]acetamide
CID 78899895
N-(2,4-dichlorophenyl)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 78900057
N-(2,4-dichlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 2653668
N-(2,4-dichlorophenyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 17491103
methyl 2-[4-[(2,4-dichlorophenyl)carbamoyl]-1,4-diazepan-1-yl]acetate
CID 78896636
2-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-chlorophenyl)acetamide
CID 24564935
2-[4-(2-adamantyl)piperazin-1-yl]-N-(2,4-dichlorophenyl)acetamide
CID 22193927
ethyl 1-[2-(2,4-dichloroanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 4818406
N-(2,4-dichlorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266510
2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 37445813
2-(1,4-diazepan-1-yl)-N-(2,4-dichlorophenyl)acetamide
CID 55122695
2-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 29162746

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2,4-dichloroanilino)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-(2,4-dichloroanilino)-2-oxoethyl]piperazine-1-carboxylate (CID 78900235) is methyl 4-[2-(2,4-dichloroanilino)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(2,4-dichloroanilino)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-(2,4-dichloroanilino)-2-oxoethyl]piperazine-1-carboxylate is COC(=O)N1CCN(CC(=O)Nc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of methyl 4-[2-(2,4-dichloroanilino)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is WWAONHYYLXOESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O3/c1-22-14(21)19-6-4-18(5-7-19)9-13(20)17-12-3-2-10(15)8-11(12)16/h2-3,8H,4-7,9H2,1H3,(H,17,20).
What are the key properties of methyl 4-[2-(2,4-dichloroanilino)-2-oxoethyl]piperazine-1-carboxylate?
methyl 4-[2-(2,4-dichloroanilino)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 346.21 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2,4-dichloroanilino)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 78900235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).