1-[(2,3-dihydroxyphenyl)methyl]-1-methyl-2-(N'-methylcarbamimidoyl)guanidine

C11H17N5O2 — CID 123298365

IUPAC1-[(2,3-dihydroxyphenyl)methyl]-1-methyl-2-(N'-methylcarbamimidoyl)guanidine
SMILESC/N=C(\N)N=C(N)N(C)Cc1cccc(O)c1O
InChIInChI=1S/C11H17N5O2/c1-14-10(12)15-11(13)16(2)6-7-4-3-5-8(17)9(7)18/h3-5,17-18H,6H2,1-2H3,(H4,12,13,14,15)
InChIKeyLRHYOFVIPWVJCJ-UHFFFAOYSA-N
MW251.29 g/mol
LogP-0.21
Rot. Bonds2

About 1-[(2,3-dihydroxyphenyl)methyl]-1-methyl-2-(N'-methylcarbamimidoyl)guanidine

1-[(2,3-dihydroxyphenyl)methyl]-1-methyl-2-(N'-methylcarbamimidoyl)guanidine (PubChem CID 123298365) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-[(2,3-dihydroxyphenyl)methyl]-1-methyl-2-(N'-methylcarbamimidoyl)guanidine.

Molecular Properties

Compound Name1-[(2,3-dihydroxyphenyl)methyl]-1-methyl-2-(N'-methylcarbamimidoyl)guanidine
PubChem CID123298365
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name1-[(2,3-dihydroxyphenyl)methyl]-1-methyl-2-(N'-methylcarbamimidoyl)guanidine
SMILESC/N=C(\N)N=C(N)N(C)Cc1cccc(O)c1O
InChIInChI=1S/C11H17N5O2/c1-14-10(12)15-11(13)16(2)6-7-4-3-5-8(17)9(7)18/h3-5,17-18H,6H2,1-2H3,(H4,12,13,14,15)
InChIKeyLRHYOFVIPWVJCJ-UHFFFAOYSA-N
XLogP-0.21
TPSA120.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-(N'-methylcarbamimidoyl)-1-(2-phenylethyl)guanidine
CID 123140096
1-methyl-2-(N'-methylcarbamimidoyl)-1-(1H-pyrrol-2-yl)guanidine
CID 123915713
2-amino-1-[(2-fluorophenyl)methyl]-1-methylguanidine
CID 77053904
3-[(dibutylamino)methyl]benzene-1,2-diol
CID 15553610
1-carbamimidoyl-3-[2-(2,3-dihydroxyphenyl)ethyl]-1,3-dimethylguanidine;1-carbamimidoyl-2-[2-(2,3-dihydroxyphenyl)ethyl]-1-methylguanidine;1-carbamimidoyl-3-[(2,3-dihydroxyphenyl)methyl]-1,3-dimethylguanidine;3-(diaminomethylidene)-1-[2-(2,3-dihydroxyphenyl)ethyl]-1,2-dimethylguanidine;1-(diaminomethylidene)-2-[2-(2,3-dihydroxyphenyl)ethyl]guanidine;1-(diaminomethylidene)-3-[2-(2,3-dihydroxyphenyl)ethyl]-2-methylguanidine;3-(diaminomethylidene)-1-[2-(2,3-dihydroxyphenyl)ethyl]-1-methylguanidine;3-(diaminomethylidene)-1-[(2,3-dihydroxyphenyl)methyl]-1,2-dimethylguanidine;2-[N'-[2-(2,3-dihydroxyphenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine;1-[N'-[2-(2,3-dihydroxyphenyl)ethyl]carbamimidoyl]-2-methylguanidine;1-[2-(2,3-dihydroxyphenyl)ethyl]-1-methyl-2-(N'-methylcarbamimidoyl)guanidine;2-[N'-[(2,3-dihydroxyphenyl)methyl]carbamimidoyl]-1,1-dimethylguanidine;1-[(2,3-dihydroxyphenyl)methyl]-1-methyl-2-(N'-methylcarbamimidoyl)guanidine
CID 165109406
2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid
CID 11449211
1-carbamimidoyl-3-(2,3-dihydroxyphenyl)-1,3-dimethylguanidine;1-carbamimidoyl-3-[(2,3-dihydroxyphenyl)methyl]-1,3-dimethylguanidine;1-carbamimidoyl-2-[(2,3-dihydroxyphenyl)methyl]-1-methylguanidine;3-(diaminomethylidene)-1-[(2,3-dihydroxyphenyl)methyl]-1,2-dimethylguanidine;1-(diaminomethylidene)-2-[(2,3-dihydroxyphenyl)methyl]guanidine;1-(diaminomethylidene)-3-[(2,3-dihydroxyphenyl)methyl]-2-methylguanidine;3-(diaminomethylidene)-1-[(2,3-dihydroxyphenyl)methyl]-1-methylguanidine;2-[N'-(2,3-dihydroxyphenyl)carbamimidoyl]-1,1-dimethylguanidine;1-[N'-[(2,3-dihydroxyphenyl)methyl]carbamimidoyl]-2-methylguanidine;1-(2,3-dihydroxyphenyl)-1-methyl-2-(N'-methylcarbamimidoyl)guanidine;1-[(2,3-dihydroxyphenyl)methyl]-1-methyl-2-(N'-methylcarbamimidoyl)guanidine
CID 161313523
1-[(2-chlorophenyl)methyl]-1-methyl-2-phenylguanidine
CID 62361409
3-[(2E)-2-hydroxyiminopropyl]benzene-1,2-diol
CID 55250586
tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
1-benzyl-1-methyl-2-(N'-nonylcarbamimidoyl)guanidine;dihydrochloride
CID 86657179
2-fluoro-6-[[methyl(propan-2-yl)amino]methyl]phenol
CID 112616072

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dihydroxyphenyl)methyl]-1-methyl-2-(N'-methylcarbamimidoyl)guanidine?
The IUPAC name of 1-[(2,3-dihydroxyphenyl)methyl]-1-methyl-2-(N'-methylcarbamimidoyl)guanidine (CID 123298365) is 1-[(2,3-dihydroxyphenyl)methyl]-1-methyl-2-(N'-methylcarbamimidoyl)guanidine.
What is the SMILES notation for 1-[(2,3-dihydroxyphenyl)methyl]-1-methyl-2-(N'-methylcarbamimidoyl)guanidine?
The canonical SMILES for 1-[(2,3-dihydroxyphenyl)methyl]-1-methyl-2-(N'-methylcarbamimidoyl)guanidine is C/N=C(\N)N=C(N)N(C)Cc1cccc(O)c1O.
What is the InChIKey of 1-[(2,3-dihydroxyphenyl)methyl]-1-methyl-2-(N'-methylcarbamimidoyl)guanidine?
The InChIKey is LRHYOFVIPWVJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2/c1-14-10(12)15-11(13)16(2)6-7-4-3-5-8(17)9(7)18/h3-5,17-18H,6H2,1-2H3,(H4,12,13,14,15).
What are the key properties of 1-[(2,3-dihydroxyphenyl)methyl]-1-methyl-2-(N'-methylcarbamimidoyl)guanidine?
1-[(2,3-dihydroxyphenyl)methyl]-1-methyl-2-(N'-methylcarbamimidoyl)guanidine has a molecular weight of 251.29 g/mol, XLogP of -0.21, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dihydroxyphenyl)methyl]-1-methyl-2-(N'-methylcarbamimidoyl)guanidine is sourced from PubChem (CID 123298365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).