1-carbamimidoylguanidine;cyclohexane;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate;hydrochloride

C27H38Cl2N8O4 — CID 176523557

About 1-carbamimidoylguanidine;cyclohexane;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate;hydrochloride

1-carbamimidoylguanidine;cyclohexane;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate;hydrochloride (PubChem CID 176523557) has the molecular formula C27H38Cl2N8O4 and a molecular weight of 609.56 g/mol. Its IUPAC name is 1-carbamimidoylguanidine;cyclohexane;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate;hydrochloride.

Molecular Properties

• Compound Name: 1-carbamimidoylguanidine;cyclohexane;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate;hydrochloride
• PubChem CID: 176523557
• Molecular Formula: C27H38Cl2N8O4
• Molecular Weight: 609.56 g/mol
• Exact Mass: 608.24
• IUPAC Name: 1-carbamimidoylguanidine;cyclohexane;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate;hydrochloride
• SMILES: C1CCCCC1.COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1.Cl.[H]/N=C(\N)N/C(N)=N/[H]
• InChI: InChI=1S/C19H18ClN3O4.C6H12.C2H7N5.ClH/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16;1-2-4-6-5-3-1;3-1(4)7-2(5)6;/h3-12H,13H2,1-2H3;1-6H2;(H7,3,4,5,6,7);1H
• InChIKey: AVHAEVBHYHIRBY-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 177.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.56
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoylguanidine;cyclohexane;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate;hydrochloride?

The IUPAC name of 1-carbamimidoylguanidine;cyclohexane;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate;hydrochloride (CID 176523557) is 1-carbamimidoylguanidine;cyclohexane;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate;hydrochloride.

What is the SMILES notation for 1-carbamimidoylguanidine;cyclohexane;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate;hydrochloride?

The canonical SMILES for 1-carbamimidoylguanidine;cyclohexane;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate;hydrochloride is C1CCCCC1.COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1.Cl.[H]/N=C(\N)N/C(N)=N/[H].

What is the InChIKey of 1-carbamimidoylguanidine;cyclohexane;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate;hydrochloride?

The InChIKey is AVHAEVBHYHIRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4.C6H12.C2H7N5.ClH/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16;1-2-4-6-5-3-1;3-1(4)7-2(5)6;/h3-12H,13H2,1-2H3;1-6H2;(H7,3,4,5,6,7);1H.

What are the key properties of 1-carbamimidoylguanidine;cyclohexane;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate;hydrochloride?

1-carbamimidoylguanidine;cyclohexane;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate;hydrochloride has a molecular weight of 609.56 g/mol, XLogP of 5.36, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-carbamimidoylguanidine;cyclohexane;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate;hydrochloride is sourced from PubChem (CID 176523557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).