2-carbamimidoyl-1,1-dimethylguanidine;(4-chlorophenyl) ethaneperoxoate

C12H18ClN5O3 — CID 176528711

IUPAC2-carbamimidoyl-1,1-dimethylguanidine;(4-chlorophenyl) ethaneperoxoate
SMILESCC(=O)OOc1ccc(Cl)cc1.[H]/N=C(\N)N=C(N)N(C)C
InChIInChI=1S/C8H7ClO3.C4H11N5/c1-6(10)11-12-8-4-2-7(9)3-5-8;1-9(2)4(7)8-3(5)6/h2-5H,1H3;1-2H3,(H5,5,6,7,8)
InChIKeyBAEWBCSUBHLFSI-UHFFFAOYSA-N
MW315.76 g/mol
LogP0.95
Rot. Bonds2

About 2-carbamimidoyl-1,1-dimethylguanidine;(4-chlorophenyl) ethaneperoxoate

2-carbamimidoyl-1,1-dimethylguanidine;(4-chlorophenyl) ethaneperoxoate (PubChem CID 176528711) has the molecular formula C12H18ClN5O3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-carbamimidoyl-1,1-dimethylguanidine;(4-chlorophenyl) ethaneperoxoate.

Molecular Properties

Compound Name2-carbamimidoyl-1,1-dimethylguanidine;(4-chlorophenyl) ethaneperoxoate
PubChem CID176528711
Molecular FormulaC12H18ClN5O3
Molecular Weight315.76 g/mol
Exact Mass315.11
IUPAC Name2-carbamimidoyl-1,1-dimethylguanidine;(4-chlorophenyl) ethaneperoxoate
SMILESCC(=O)OOc1ccc(Cl)cc1.[H]/N=C(\N)N=C(N)N(C)C
InChIInChI=1S/C8H7ClO3.C4H11N5/c1-6(10)11-12-8-4-2-7(9)3-5-8;1-9(2)4(7)8-3(5)6/h2-5H,1H3;1-2H3,(H5,5,6,7,8)
InChIKeyBAEWBCSUBHLFSI-UHFFFAOYSA-N
XLogP0.95
TPSA127.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 50.95
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-carbamimidoyl-1,1-dimethylguanidine;(4-chlorophenyl) ethaneperoxoate?
The IUPAC name of 2-carbamimidoyl-1,1-dimethylguanidine;(4-chlorophenyl) ethaneperoxoate (CID 176528711) is 2-carbamimidoyl-1,1-dimethylguanidine;(4-chlorophenyl) ethaneperoxoate.
What is the SMILES notation for 2-carbamimidoyl-1,1-dimethylguanidine;(4-chlorophenyl) ethaneperoxoate?
The canonical SMILES for 2-carbamimidoyl-1,1-dimethylguanidine;(4-chlorophenyl) ethaneperoxoate is CC(=O)OOc1ccc(Cl)cc1.[H]/N=C(\N)N=C(N)N(C)C.
What is the InChIKey of 2-carbamimidoyl-1,1-dimethylguanidine;(4-chlorophenyl) ethaneperoxoate?
The InChIKey is BAEWBCSUBHLFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3.C4H11N5/c1-6(10)11-12-8-4-2-7(9)3-5-8;1-9(2)4(7)8-3(5)6/h2-5H,1H3;1-2H3,(H5,5,6,7,8).
What are the key properties of 2-carbamimidoyl-1,1-dimethylguanidine;(4-chlorophenyl) ethaneperoxoate?
2-carbamimidoyl-1,1-dimethylguanidine;(4-chlorophenyl) ethaneperoxoate has a molecular weight of 315.76 g/mol, XLogP of 0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamimidoyl-1,1-dimethylguanidine;(4-chlorophenyl) ethaneperoxoate is sourced from PubChem (CID 176528711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).