4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid

C13H15Cl2N3O3 — CID 18542397

IUPAC4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid
SMILESO=C(CCl)Nc1cc(N2CCN(C(=O)O)CC2)ccc1Cl
InChIInChI=1S/C13H15Cl2N3O3/c14-8-12(19)16-11-7-9(1-2-10(11)15)17-3-5-18(6-4-17)13(20)21/h1-2,7H,3-6,8H2,(H,16,19)(H,20,21)
InChIKeyXCPHLASTZWKJBY-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.32
Rot. Bonds3

About 4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid

4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid (PubChem CID 18542397) has the molecular formula C13H15Cl2N3O3 and a molecular weight of 332.19 g/mol. Its IUPAC name is 4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid
PubChem CID18542397
Molecular FormulaC13H15Cl2N3O3
Molecular Weight332.19 g/mol
Exact Mass331.05
IUPAC Name4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid
SMILESO=C(CCl)Nc1cc(N2CCN(C(=O)O)CC2)ccc1Cl
InChIInChI=1S/C13H15Cl2N3O3/c14-8-12(19)16-11-7-9(1-2-10(11)15)17-3-5-18(6-4-17)13(20)21/h1-2,7H,3-6,8H2,(H,16,19)(H,20,21)
InChIKeyXCPHLASTZWKJBY-UHFFFAOYSA-N
XLogP2.32
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 7949022
4-[3-[[2-[benzyl(3-methylbutanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42679567
4-[4-chloro-3-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid (CID 18542397) is 4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid is O=C(CCl)Nc1cc(N2CCN(C(=O)O)CC2)ccc1Cl.
What is the InChIKey of 4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid?
The InChIKey is XCPHLASTZWKJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O3/c14-8-12(19)16-11-7-9(1-2-10(11)15)17-3-5-18(6-4-17)13(20)21/h1-2,7H,3-6,8H2,(H,16,19)(H,20,21).
What are the key properties of 4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid?
4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid has a molecular weight of 332.19 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 18542397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).