1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine

C18H36N6O — CID 111651828

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C)CCCOC)NCC(C)Cn1nc(C)cc1C
InChIInChI=1S/C18H36N6O/c1-15(14-24-17(3)12-16(2)22-24)13-21-18(19-4)20-8-10-23(5)9-7-11-25-6/h12,15H,7-11,13-14H2,1-6H3,(H2,19,20,21)
InChIKeyOCRXOXYGOKSZBJ-UHFFFAOYSA-N
MW352.53 g/mol
LogP1.27
Rot. Bonds11

About 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine (PubChem CID 111651828) has the molecular formula C18H36N6O and a molecular weight of 352.53 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
PubChem CID111651828
Molecular FormulaC18H36N6O
Molecular Weight352.53 g/mol
Exact Mass352.30
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C)CCCOC)NCC(C)Cn1nc(C)cc1C
InChIInChI=1S/C18H36N6O/c1-15(14-24-17(3)12-16(2)22-24)13-21-18(19-4)20-8-10-23(5)9-7-11-25-6/h12,15H,7-11,13-14H2,1-6H3,(H2,19,20,21)
InChIKeyOCRXOXYGOKSZBJ-UHFFFAOYSA-N
XLogP1.27
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111278060
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975431
1-(2-cycloheptyloxyethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111575336
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111652348
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650910
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652347
1-benzyl-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 110954645
1-[2-(dimethylamino)-4-methylpentyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111653392
1-(2-methoxy-2-phenylethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650318
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682615
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650351
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide
CID 111650745

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine (CID 111651828) is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine is C/N=C(\NCCN(C)CCCOC)NCC(C)Cn1nc(C)cc1C.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine?
The InChIKey is OCRXOXYGOKSZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N6O/c1-15(14-24-17(3)12-16(2)22-24)13-21-18(19-4)20-8-10-23(5)9-7-11-25-6/h12,15H,7-11,13-14H2,1-6H3,(H2,19,20,21).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine has a molecular weight of 352.53 g/mol, XLogP of 1.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine is sourced from PubChem (CID 111651828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).