4-[2-(5-chloro-2-methoxyanilino)acetyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide

C21H24Cl2N4O3 — CID 60535261

IUPAC4-[2-(5-chloro-2-methoxyanilino)acetyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(Cl)cc1NCC(=O)N1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C21H24Cl2N4O3/c1-14-3-5-16(12-17(14)23)25-21(29)27-9-7-26(8-10-27)20(28)13-24-18-11-15(22)4-6-19(18)30-2/h3-6,11-12,24H,7-10,13H2,1-2H3,(H,25,29)
InChIKeyVWLLWGGJILQZKU-UHFFFAOYSA-N
MW451.35 g/mol
LogP4.10
Rot. Bonds5

About 4-[2-(5-chloro-2-methoxyanilino)acetyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide

4-[2-(5-chloro-2-methoxyanilino)acetyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide (PubChem CID 60535261) has the molecular formula C21H24Cl2N4O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is 4-[2-(5-chloro-2-methoxyanilino)acetyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(5-chloro-2-methoxyanilino)acetyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
PubChem CID60535261
Molecular FormulaC21H24Cl2N4O3
Molecular Weight451.35 g/mol
Exact Mass450.12
IUPAC Name4-[2-(5-chloro-2-methoxyanilino)acetyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(Cl)cc1NCC(=O)N1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C21H24Cl2N4O3/c1-14-3-5-16(12-17(14)23)25-21(29)27-9-7-26(8-10-27)20(28)13-24-18-11-15(22)4-6-19(18)30-2/h3-6,11-12,24H,7-10,13H2,1-2H3,(H,25,29)
InChIKeyVWLLWGGJILQZKU-UHFFFAOYSA-N
XLogP4.10
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chloro-2-methoxyanilino)-N-(3,4-dichlorophenyl)acetamide
CID 109008877
N'-(5-chloro-2-methoxyphenyl)-N-(3-chloro-4-methylphenyl)propanediamide
CID 108955242
4-(5-chloro-2-methylphenyl)-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 17300058
methyl 4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazine-1-carboxylate
CID 108875630
4-[2-(5-chloro-2-methoxyanilino)acetyl]piperazin-2-one
CID 32895414
N-(3-chloro-4-methylphenyl)-2-(2-methoxyanilino)acetamide
CID 9080460
N-(5-chloro-2-methoxyphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111620
2-(5-chloro-2-methoxyanilino)-N-(4-chloro-2-methylphenyl)acetamide
CID 7694831
4-[(5-chloro-2-methoxyphenyl)methyl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide
CID 17148904
ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate
CID 47824668
N-(3-chloro-4-fluorophenyl)-4-(5-chloro-2-methoxyphenyl)piperazine-1-carboxamide
CID 113113341
2-(5-chloro-2-methoxyanilino)-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 26417292

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-2-methoxyanilino)acetyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-(5-chloro-2-methoxyanilino)acetyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide (CID 60535261) is 4-[2-(5-chloro-2-methoxyanilino)acetyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(5-chloro-2-methoxyanilino)acetyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(5-chloro-2-methoxyanilino)acetyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide is COc1ccc(Cl)cc1NCC(=O)N1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 4-[2-(5-chloro-2-methoxyanilino)acetyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is VWLLWGGJILQZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O3/c1-14-3-5-16(12-17(14)23)25-21(29)27-9-7-26(8-10-27)20(28)13-24-18-11-15(22)4-6-19(18)30-2/h3-6,11-12,24H,7-10,13H2,1-2H3,(H,25,29).
What are the key properties of 4-[2-(5-chloro-2-methoxyanilino)acetyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
4-[2-(5-chloro-2-methoxyanilino)acetyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 451.35 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-2-methoxyanilino)acetyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 60535261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).