2-[4-[4-(6-carbamimidoylpyrazin-2-yl)phenyl]cyclohexyl]acetic acid

C19H22N4O2 — CID 71459046

IUPAC2-[4-[4-(6-carbamimidoylpyrazin-2-yl)phenyl]cyclohexyl]acetic acid
SMILES[H]/N=C(\N)c1cncc(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)n1
InChIInChI=1S/C19H22N4O2/c20-19(21)17-11-22-10-16(23-17)15-7-5-14(6-8-15)13-3-1-12(2-4-13)9-18(24)25/h5-8,10-13H,1-4,9H2,(H3,20,21)(H,24,25)
InChIKeyMILPMQNFJAVVSJ-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.18
Rot. Bonds5

About 2-[4-[4-(6-carbamimidoylpyrazin-2-yl)phenyl]cyclohexyl]acetic acid

2-[4-[4-(6-carbamimidoylpyrazin-2-yl)phenyl]cyclohexyl]acetic acid (PubChem CID 71459046) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[4-[4-(6-carbamimidoylpyrazin-2-yl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(6-carbamimidoylpyrazin-2-yl)phenyl]cyclohexyl]acetic acid
PubChem CID71459046
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name2-[4-[4-(6-carbamimidoylpyrazin-2-yl)phenyl]cyclohexyl]acetic acid
SMILES[H]/N=C(\N)c1cncc(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)n1
InChIInChI=1S/C19H22N4O2/c20-19(21)17-11-22-10-16(23-17)15-7-5-14(6-8-15)13-3-1-12(2-4-13)9-18(24)25/h5-8,10-13H,1-4,9H2,(H3,20,21)(H,24,25)
InChIKeyMILPMQNFJAVVSJ-UHFFFAOYSA-N
XLogP3.18
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-carbamimidoylpyrazin-2-yl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-(6-carbamimidoylpyrazin-2-yl)phenyl]cyclohexyl]acetic acid (CID 71459046) is 2-[4-[4-(6-carbamimidoylpyrazin-2-yl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(6-carbamimidoylpyrazin-2-yl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-(6-carbamimidoylpyrazin-2-yl)phenyl]cyclohexyl]acetic acid is [H]/N=C(\N)c1cncc(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)n1.
What is the InChIKey of 2-[4-[4-(6-carbamimidoylpyrazin-2-yl)phenyl]cyclohexyl]acetic acid?
The InChIKey is MILPMQNFJAVVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c20-19(21)17-11-22-10-16(23-17)15-7-5-14(6-8-15)13-3-1-12(2-4-13)9-18(24)25/h5-8,10-13H,1-4,9H2,(H3,20,21)(H,24,25).
What are the key properties of 2-[4-[4-(6-carbamimidoylpyrazin-2-yl)phenyl]cyclohexyl]acetic acid?
2-[4-[4-(6-carbamimidoylpyrazin-2-yl)phenyl]cyclohexyl]acetic acid has a molecular weight of 338.41 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-carbamimidoylpyrazin-2-yl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71459046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).