2-acetyl-4-[4-(2,4-dichlorophenyl)phenyl]-2-(methylamino)piperazine-1-carboxylic acid

C20H21Cl2N3O3 — CID 69366929

IUPAC2-acetyl-4-[4-(2,4-dichlorophenyl)phenyl]-2-(methylamino)piperazine-1-carboxylic acid
SMILESCNC1(C(C)=O)CN(c2ccc(-c3ccc(Cl)cc3Cl)cc2)CCN1C(=O)O
InChIInChI=1S/C20H21Cl2N3O3/c1-13(26)20(23-2)12-24(9-10-25(20)19(27)28)16-6-3-14(4-7-16)17-8-5-15(21)11-18(17)22/h3-8,11,23H,9-10,12H2,1-2H3,(H,27,28)
InChIKeyLGKQTNHYFOEMIF-UHFFFAOYSA-N
MW422.31 g/mol
LogP3.97
Rot. Bonds4

About 2-acetyl-4-[4-(2,4-dichlorophenyl)phenyl]-2-(methylamino)piperazine-1-carboxylic acid

2-acetyl-4-[4-(2,4-dichlorophenyl)phenyl]-2-(methylamino)piperazine-1-carboxylic acid (PubChem CID 69366929) has the molecular formula C20H21Cl2N3O3 and a molecular weight of 422.31 g/mol. Its IUPAC name is 2-acetyl-4-[4-(2,4-dichlorophenyl)phenyl]-2-(methylamino)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-4-[4-(2,4-dichlorophenyl)phenyl]-2-(methylamino)piperazine-1-carboxylic acid
PubChem CID69366929
Molecular FormulaC20H21Cl2N3O3
Molecular Weight422.31 g/mol
Exact Mass421.10
IUPAC Name2-acetyl-4-[4-(2,4-dichlorophenyl)phenyl]-2-(methylamino)piperazine-1-carboxylic acid
SMILESCNC1(C(C)=O)CN(c2ccc(-c3ccc(Cl)cc3Cl)cc2)CCN1C(=O)O
InChIInChI=1S/C20H21Cl2N3O3/c1-13(26)20(23-2)12-24(9-10-25(20)19(27)28)16-6-3-14(4-7-16)17-8-5-15(21)11-18(17)22/h3-8,11,23H,9-10,12H2,1-2H3,(H,27,28)
InChIKeyLGKQTNHYFOEMIF-UHFFFAOYSA-N
XLogP3.97
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetyl-4-(4-chlorophenyl)-2-(methylamino)piperazine-1-carboxylic acid
CID 69366611
4-[4-(4-chlorophenyl)phenyl]-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid
CID 87799080
(Z)-3-[4-(2,4-dichlorophenyl)phenyl]but-2-enoic acid
CID 21322547
5-(2,4-dichlorophenyl)-2-methylbenzoic acid
CID 65307021
1-[2-chloro-4-(2,4-dichlorophenyl)phenyl]ethanone
CID 82783018
3-[1-[4-(2-chloro-4-methylphenyl)phenyl]-3-(methylamino)azetidin-3-yl]propanal
CID 137468256
4-(2,4-dichlorophenyl)-2-fluorobenzoic acid
CID 53211711
5-chloro-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 12784714
4-(2,4-dichlorophenyl)-2-hydroxybenzoic acid
CID 53227675
3-(2,4-dichlorophenyl)-1-methyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568220
[4-[4-(2,4-dichlorophenyl)benzoyl]piperazin-1-yl]-(2-hydroxycyclopropyl)methanone
CID 155267687
3-chloro-5-(2,4-dichlorophenyl)benzoic acid
CID 53227684

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-[4-(2,4-dichlorophenyl)phenyl]-2-(methylamino)piperazine-1-carboxylic acid?
The IUPAC name of 2-acetyl-4-[4-(2,4-dichlorophenyl)phenyl]-2-(methylamino)piperazine-1-carboxylic acid (CID 69366929) is 2-acetyl-4-[4-(2,4-dichlorophenyl)phenyl]-2-(methylamino)piperazine-1-carboxylic acid.
What is the SMILES notation for 2-acetyl-4-[4-(2,4-dichlorophenyl)phenyl]-2-(methylamino)piperazine-1-carboxylic acid?
The canonical SMILES for 2-acetyl-4-[4-(2,4-dichlorophenyl)phenyl]-2-(methylamino)piperazine-1-carboxylic acid is CNC1(C(C)=O)CN(c2ccc(-c3ccc(Cl)cc3Cl)cc2)CCN1C(=O)O.
What is the InChIKey of 2-acetyl-4-[4-(2,4-dichlorophenyl)phenyl]-2-(methylamino)piperazine-1-carboxylic acid?
The InChIKey is LGKQTNHYFOEMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3/c1-13(26)20(23-2)12-24(9-10-25(20)19(27)28)16-6-3-14(4-7-16)17-8-5-15(21)11-18(17)22/h3-8,11,23H,9-10,12H2,1-2H3,(H,27,28).
What are the key properties of 2-acetyl-4-[4-(2,4-dichlorophenyl)phenyl]-2-(methylamino)piperazine-1-carboxylic acid?
2-acetyl-4-[4-(2,4-dichlorophenyl)phenyl]-2-(methylamino)piperazine-1-carboxylic acid has a molecular weight of 422.31 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-[4-(2,4-dichlorophenyl)phenyl]-2-(methylamino)piperazine-1-carboxylic acid is sourced from PubChem (CID 69366929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).