4-(3-amino-2-cyano-5-methoxyphenyl)piperazine-1-carboxylic acid

C13H16N4O3 — CID 18444511

IUPAC4-(3-amino-2-cyano-5-methoxyphenyl)piperazine-1-carboxylic acid
SMILESCOc1cc(N)c(C#N)c(N2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C13H16N4O3/c1-20-9-6-11(15)10(8-14)12(7-9)16-2-4-17(5-3-16)13(18)19/h6-7H,2-5,15H2,1H3,(H,18,19)
InChIKeyHFALUFHWCJTWPV-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.95
Rot. Bonds2

About 4-(3-amino-2-cyano-5-methoxyphenyl)piperazine-1-carboxylic acid

4-(3-amino-2-cyano-5-methoxyphenyl)piperazine-1-carboxylic acid (PubChem CID 18444511) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-(3-amino-2-cyano-5-methoxyphenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-amino-2-cyano-5-methoxyphenyl)piperazine-1-carboxylic acid
PubChem CID18444511
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name4-(3-amino-2-cyano-5-methoxyphenyl)piperazine-1-carboxylic acid
SMILESCOc1cc(N)c(C#N)c(N2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C13H16N4O3/c1-20-9-6-11(15)10(8-14)12(7-9)16-2-4-17(5-3-16)13(18)19/h6-7H,2-5,15H2,1H3,(H,18,19)
InChIKeyHFALUFHWCJTWPV-UHFFFAOYSA-N
XLogP0.95
TPSA102.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-cyano-5-methoxyphenyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(3-amino-2-cyano-5-methoxyphenyl)piperazine-1-carboxylic acid (CID 18444511) is 4-(3-amino-2-cyano-5-methoxyphenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(3-amino-2-cyano-5-methoxyphenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(3-amino-2-cyano-5-methoxyphenyl)piperazine-1-carboxylic acid is COc1cc(N)c(C#N)c(N2CCN(C(=O)O)CC2)c1.
What is the InChIKey of 4-(3-amino-2-cyano-5-methoxyphenyl)piperazine-1-carboxylic acid?
The InChIKey is HFALUFHWCJTWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-20-9-6-11(15)10(8-14)12(7-9)16-2-4-17(5-3-16)13(18)19/h6-7H,2-5,15H2,1H3,(H,18,19).
What are the key properties of 4-(3-amino-2-cyano-5-methoxyphenyl)piperazine-1-carboxylic acid?
4-(3-amino-2-cyano-5-methoxyphenyl)piperazine-1-carboxylic acid has a molecular weight of 276.30 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-cyano-5-methoxyphenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 18444511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).