1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine

C17H27Cl2N5 — CID 636391

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IUPAC1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine
SMILESCCCCCCCC/N=C(\N)N/C(N)=N/Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H27Cl2N5/c1-2-3-4-5-6-7-10-22-16(20)24-17(21)23-12-13-8-9-14(18)15(19)11-13/h8-9,11H,2-7,10,12H2,1H3,(H5,20,21,22,23,24)
InChIKeyZZQMUJGZCZTLQD-UHFFFAOYSA-N
MW372.34 g/mol
LogP4.07
Rot. Bonds9

About 1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine

1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine (PubChem CID 636391) has the molecular formula C17H27Cl2N5 and a molecular weight of 372.34 g/mol. Its IUPAC name is 1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine.

Molecular Properties

Compound Name1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine
PubChem CID636391
Molecular FormulaC17H27Cl2N5
Molecular Weight372.34 g/mol
Exact Mass371.16
IUPAC Name1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine
SMILESCCCCCCCC/N=C(\N)N/C(N)=N/Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H27Cl2N5/c1-2-3-4-5-6-7-10-22-16(20)24-17(21)23-12-13-8-9-14(18)15(19)11-13/h8-9,11H,2-7,10,12H2,1H3,(H5,20,21,22,23,24)
InChIKeyZZQMUJGZCZTLQD-UHFFFAOYSA-N
XLogP4.07
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-Dichlorophenyl)-1,4-dihydropyrimidin-2-amine
CID 162673140
1-(Diaminomethylidene)-2-[(3,4-dichlorophenyl)methyl]guanidine
CID 11426470
2-[(3-Chlorophenyl)methyl]-1-(diaminomethylidene)guanidine
CID 83034883
Guanidine, (3,4-dichlorobenzyl)-
CID 39441
2-[(4-Chlorophenyl)methyl]-1-(diaminomethylidene)guanidine;dihydrochloride
CID 21742268
5-[(3,4-Dichlorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 44529841
Olanexidine Hydrochloride
CID 636390
Biguanide, 1-(p-chlorobenzyl)-, hydrochloride
CID 135624044
3,4-dichloro-N'-[2-(4-chlorophenyl)ethyl]benzenecarboximidamide;hydrochloride
CID 44531260
6-[2-(3,4-dichlorophenyl)ethylimino]-2-(4-fluorophenyl)-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride
CID 136000534
3,4-Dichloro-N,N'-dimethylbenzamidine hydrochloride
CID 3027161
Olanexidine hydrochloride anhydrous
CID 6918362

Frequently Asked Questions

What is the IUPAC name of 1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine?
The IUPAC name of 1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine (CID 636391) is 1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine.
What is the SMILES notation for 1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine?
The canonical SMILES for 1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine is CCCCCCCC/N=C(\N)N/C(N)=N/Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine?
The InChIKey is ZZQMUJGZCZTLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl2N5/c1-2-3-4-5-6-7-10-22-16(20)24-17(21)23-12-13-8-9-14(18)15(19)11-13/h8-9,11H,2-7,10,12H2,1H3,(H5,20,21,22,23,24).
What are the key properties of 1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine?
1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine has a molecular weight of 372.34 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine is sourced from PubChem (CID 636391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).