1-(N'-methylcarbamimidoyl)-2-[(4-methylphenyl)methyl]guanidine;hydrochloride

C11H18ClN5 — CID 162304757

IUPAC1-(N'-methylcarbamimidoyl)-2-[(4-methylphenyl)methyl]guanidine;hydrochloride
SMILESC/N=C(\N)N/C(N)=N/Cc1ccc(C)cc1.Cl
InChIInChI=1S/C11H17N5.ClH/c1-8-3-5-9(6-4-8)7-15-11(13)16-10(12)14-2;/h3-6H,7H2,1-2H3,(H5,12,13,14,15,16);1H
InChIKeyDCXPYQPZFKGRFM-UHFFFAOYSA-N
MW255.75 g/mol
LogP0.77
Rot. Bonds2

About 1-(N'-methylcarbamimidoyl)-2-[(4-methylphenyl)methyl]guanidine;hydrochloride

1-(N'-methylcarbamimidoyl)-2-[(4-methylphenyl)methyl]guanidine;hydrochloride (PubChem CID 162304757) has the molecular formula C11H18ClN5 and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-(N'-methylcarbamimidoyl)-2-[(4-methylphenyl)methyl]guanidine;hydrochloride.

Molecular Properties

Compound Name1-(N'-methylcarbamimidoyl)-2-[(4-methylphenyl)methyl]guanidine;hydrochloride
PubChem CID162304757
Molecular FormulaC11H18ClN5
Molecular Weight255.75 g/mol
Exact Mass255.13
IUPAC Name1-(N'-methylcarbamimidoyl)-2-[(4-methylphenyl)methyl]guanidine;hydrochloride
SMILESC/N=C(\N)N/C(N)=N/Cc1ccc(C)cc1.Cl
InChIInChI=1S/C11H17N5.ClH/c1-8-3-5-9(6-4-8)7-15-11(13)16-10(12)14-2;/h3-6H,7H2,1-2H3,(H5,12,13,14,15,16);1H
InChIKeyDCXPYQPZFKGRFM-UHFFFAOYSA-N
XLogP0.77
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 1-(N'-methylcarbamimidoyl)-2-[(4-methylphenyl)methyl]guanidine;hydrochloride?
The IUPAC name of 1-(N'-methylcarbamimidoyl)-2-[(4-methylphenyl)methyl]guanidine;hydrochloride (CID 162304757) is 1-(N'-methylcarbamimidoyl)-2-[(4-methylphenyl)methyl]guanidine;hydrochloride.
What is the SMILES notation for 1-(N'-methylcarbamimidoyl)-2-[(4-methylphenyl)methyl]guanidine;hydrochloride?
The canonical SMILES for 1-(N'-methylcarbamimidoyl)-2-[(4-methylphenyl)methyl]guanidine;hydrochloride is C/N=C(\N)N/C(N)=N/Cc1ccc(C)cc1.Cl.
What is the InChIKey of 1-(N'-methylcarbamimidoyl)-2-[(4-methylphenyl)methyl]guanidine;hydrochloride?
The InChIKey is DCXPYQPZFKGRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5.ClH/c1-8-3-5-9(6-4-8)7-15-11(13)16-10(12)14-2;/h3-6H,7H2,1-2H3,(H5,12,13,14,15,16);1H.
What are the key properties of 1-(N'-methylcarbamimidoyl)-2-[(4-methylphenyl)methyl]guanidine;hydrochloride?
1-(N'-methylcarbamimidoyl)-2-[(4-methylphenyl)methyl]guanidine;hydrochloride has a molecular weight of 255.75 g/mol, XLogP of 0.77, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-methylcarbamimidoyl)-2-[(4-methylphenyl)methyl]guanidine;hydrochloride is sourced from PubChem (CID 162304757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).