2-acetyl-4-(4-chlorophenyl)-2-(methylamino)piperazine-1-carboxylic acid

C14H18ClN3O3 — CID 69366611

IUPAC2-acetyl-4-(4-chlorophenyl)-2-(methylamino)piperazine-1-carboxylic acid
SMILESCNC1(C(C)=O)CN(c2ccc(Cl)cc2)CCN1C(=O)O
InChIInChI=1S/C14H18ClN3O3/c1-10(19)14(16-2)9-17(7-8-18(14)13(20)21)12-5-3-11(15)4-6-12/h3-6,16H,7-9H2,1-2H3,(H,20,21)
InChIKeyBBBLTDSIRHYYDU-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.64
Rot. Bonds3

About 2-acetyl-4-(4-chlorophenyl)-2-(methylamino)piperazine-1-carboxylic acid

2-acetyl-4-(4-chlorophenyl)-2-(methylamino)piperazine-1-carboxylic acid (PubChem CID 69366611) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-acetyl-4-(4-chlorophenyl)-2-(methylamino)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-4-(4-chlorophenyl)-2-(methylamino)piperazine-1-carboxylic acid
PubChem CID69366611
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name2-acetyl-4-(4-chlorophenyl)-2-(methylamino)piperazine-1-carboxylic acid
SMILESCNC1(C(C)=O)CN(c2ccc(Cl)cc2)CCN1C(=O)O
InChIInChI=1S/C14H18ClN3O3/c1-10(19)14(16-2)9-17(7-8-18(14)13(20)21)12-5-3-11(15)4-6-12/h3-6,16H,7-9H2,1-2H3,(H,20,21)
InChIKeyBBBLTDSIRHYYDU-UHFFFAOYSA-N
XLogP1.64
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetyl-4-[4-(2,4-dichlorophenyl)phenyl]-2-(methylamino)piperazine-1-carboxylic acid
CID 69366929
2-acetyl-2-(methylamino)-4-[4-(3-propan-2-ylphenyl)phenyl]piperazine-1-carboxylic acid
CID 69366148
4-[4-(4-chlorophenyl)phenyl]-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid
CID 87799080
methyl 1-(4-chlorophenyl)-3-hydroxypyrrolidine-3-carboxylate
CID 122579158
2-(methylamino)-2-(2-oxoethyl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-1-carboxylic acid
CID 87798856
(2S)-1-acetyl-4-(4-chlorophenyl)piperazine-2-carboxylic acid
CID 59441072
[1-(4-chlorophenyl)-3-hydroxypyrrolidin-3-yl]-methylphosphanylmethanone
CID 118058504
[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone
CID 138997981
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 46744278
4-(4-chlorophenyl)-N-methyl-N-(methylcarbamoyl)piperazine-1-carboxamide
CID 3066937
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 2994878
(3R)-1-(4-chlorophenyl)-N-methylpyrrolidine-3-carboxamide
CID 134288449

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-(4-chlorophenyl)-2-(methylamino)piperazine-1-carboxylic acid?
The IUPAC name of 2-acetyl-4-(4-chlorophenyl)-2-(methylamino)piperazine-1-carboxylic acid (CID 69366611) is 2-acetyl-4-(4-chlorophenyl)-2-(methylamino)piperazine-1-carboxylic acid.
What is the SMILES notation for 2-acetyl-4-(4-chlorophenyl)-2-(methylamino)piperazine-1-carboxylic acid?
The canonical SMILES for 2-acetyl-4-(4-chlorophenyl)-2-(methylamino)piperazine-1-carboxylic acid is CNC1(C(C)=O)CN(c2ccc(Cl)cc2)CCN1C(=O)O.
What is the InChIKey of 2-acetyl-4-(4-chlorophenyl)-2-(methylamino)piperazine-1-carboxylic acid?
The InChIKey is BBBLTDSIRHYYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-10(19)14(16-2)9-17(7-8-18(14)13(20)21)12-5-3-11(15)4-6-12/h3-6,16H,7-9H2,1-2H3,(H,20,21).
What are the key properties of 2-acetyl-4-(4-chlorophenyl)-2-(methylamino)piperazine-1-carboxylic acid?
2-acetyl-4-(4-chlorophenyl)-2-(methylamino)piperazine-1-carboxylic acid has a molecular weight of 311.77 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-(4-chlorophenyl)-2-(methylamino)piperazine-1-carboxylic acid is sourced from PubChem (CID 69366611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).