1-methyl-2-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-1-octylguanidine;hydrochloride

C19H34ClN5 — CID 86657144

IUPAC1-methyl-2-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-1-octylguanidine;hydrochloride
SMILESCCCCCCCCN(C)C(N)=N/C(N)=N/Cc1ccc(C)cc1.Cl
InChIInChI=1S/C19H33N5.ClH/c1-4-5-6-7-8-9-14-24(3)19(21)23-18(20)22-15-17-12-10-16(2)11-13-17;/h10-13H,4-9,14-15H2,1-3H3,(H4,20,21,22,23);1H
InChIKeyIZRNNBOACJIVDJ-UHFFFAOYSA-N
MW367.97 g/mol
LogP3.84
Rot. Bonds9

About 1-methyl-2-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-1-octylguanidine;hydrochloride

1-methyl-2-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-1-octylguanidine;hydrochloride (PubChem CID 86657144) has the molecular formula C19H34ClN5 and a molecular weight of 367.97 g/mol. Its IUPAC name is 1-methyl-2-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-1-octylguanidine;hydrochloride.

Molecular Properties

Compound Name1-methyl-2-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-1-octylguanidine;hydrochloride
PubChem CID86657144
Molecular FormulaC19H34ClN5
Molecular Weight367.97 g/mol
Exact Mass367.25
IUPAC Name1-methyl-2-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-1-octylguanidine;hydrochloride
SMILESCCCCCCCCN(C)C(N)=N/C(N)=N/Cc1ccc(C)cc1.Cl
InChIInChI=1S/C19H33N5.ClH/c1-4-5-6-7-8-9-14-24(3)19(21)23-18(20)22-15-17-12-10-16(2)11-13-17;/h10-13H,4-9,14-15H2,1-3H3,(H4,20,21,22,23);1H
InChIKeyIZRNNBOACJIVDJ-UHFFFAOYSA-N
XLogP3.84
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.97
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

2-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-1-methyl-1-octylguanidine;dihydrochloride
CID 86657128
1-benzyl-1-methyl-2-(N'-nonylcarbamimidoyl)guanidine;dihydrochloride
CID 86657179
2-carbamimidoyl-1-methyl-1-tridecylguanidine;hydrochloride
CID 176529990
1-methyl-1-[(4-nitrophenyl)methyl]-2-(N'-undecylcarbamimidoyl)guanidine;dihydrochloride
CID 86657159
2-(N'-cyclohexylcarbamimidoyl)-1-hexyl-1-methylguanidine
CID 174660091
2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine
CID 111033144
(1E)-1-[amino-(4-methylanilino)methylidene]-2-benzylguanidine
CID 11971695
N,N-diheptyl-4-methylaniline
CID 20558578
1,1-dimethyl-2-[N'-(pyridin-3-ylmethyl)carbamimidoyl]guanidine;hydrochloride
CID 140599394
2-tert-butyl-1-methyl-1-pentylguanidine
CID 62359388
1-(4-methylphenyl)octan-2-ol
CID 62607878
2-cyano-1-dodecyl-1-methylguanidine
CID 86121345

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-1-octylguanidine;hydrochloride?
The IUPAC name of 1-methyl-2-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-1-octylguanidine;hydrochloride (CID 86657144) is 1-methyl-2-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-1-octylguanidine;hydrochloride.
What is the SMILES notation for 1-methyl-2-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-1-octylguanidine;hydrochloride?
The canonical SMILES for 1-methyl-2-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-1-octylguanidine;hydrochloride is CCCCCCCCN(C)C(N)=N/C(N)=N/Cc1ccc(C)cc1.Cl.
What is the InChIKey of 1-methyl-2-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-1-octylguanidine;hydrochloride?
The InChIKey is IZRNNBOACJIVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5.ClH/c1-4-5-6-7-8-9-14-24(3)19(21)23-18(20)22-15-17-12-10-16(2)11-13-17;/h10-13H,4-9,14-15H2,1-3H3,(H4,20,21,22,23);1H.
What are the key properties of 1-methyl-2-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-1-octylguanidine;hydrochloride?
1-methyl-2-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-1-octylguanidine;hydrochloride has a molecular weight of 367.97 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-1-octylguanidine;hydrochloride is sourced from PubChem (CID 86657144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).