2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenoxybutyl)guanidine

C17H25N5O — CID 111419587

IUPAC2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenoxybutyl)guanidine
SMILESC/N=C(/NCCCCOc1ccccc1)NCc1ccnn1C
InChIInChI=1S/C17H25N5O/c1-18-17(20-14-15-10-12-21-22(15)2)19-11-6-7-13-23-16-8-4-3-5-9-16/h3-5,8-10,12H,6-7,11,13-14H2,1-2H3,(H2,18,19,20)
InChIKeyQMNLLWKHCFTJSO-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.94
Rot. Bonds8

About 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenoxybutyl)guanidine

2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenoxybutyl)guanidine (PubChem CID 111419587) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenoxybutyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenoxybutyl)guanidine
PubChem CID111419587
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenoxybutyl)guanidine
SMILESC/N=C(/NCCCCOc1ccccc1)NCc1ccnn1C
InChIInChI=1S/C17H25N5O/c1-18-17(20-14-15-10-12-21-22(15)2)19-11-6-7-13-23-16-8-4-3-5-9-16/h3-5,8-10,12H,6-7,11,13-14H2,1-2H3,(H2,18,19,20)
InChIKeyQMNLLWKHCFTJSO-UHFFFAOYSA-N
XLogP1.94
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111419752
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111129525
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111956222
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111705969
N-[3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111953806
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954175
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-propylguanidine
CID 111226466
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111392749
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(4-phenylmethoxyphenoxy)butyl]guanidine;hydroiodide
CID 111706964
1-(3-cyclopentyloxypropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956442
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954261
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111249985

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenoxybutyl)guanidine?
The IUPAC name of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenoxybutyl)guanidine (CID 111419587) is 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenoxybutyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenoxybutyl)guanidine?
The canonical SMILES for 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenoxybutyl)guanidine is C/N=C(/NCCCCOc1ccccc1)NCc1ccnn1C.
What is the InChIKey of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenoxybutyl)guanidine?
The InChIKey is QMNLLWKHCFTJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-18-17(20-14-15-10-12-21-22(15)2)19-11-6-7-13-23-16-8-4-3-5-9-16/h3-5,8-10,12H,6-7,11,13-14H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenoxybutyl)guanidine?
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenoxybutyl)guanidine has a molecular weight of 315.42 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenoxybutyl)guanidine is sourced from PubChem (CID 111419587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).