2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine

C19H27N5O — CID 111556700

IUPAC2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N/C)NCCCn1cc(C)cn1
InChIInChI=1S/C19H27N5O/c1-4-12-25-18-9-6-5-8-17(18)14-22-19(20-3)21-10-7-11-24-15-16(2)13-23-24/h4-6,8-9,13,15H,1,7,10-12,14H2,2-3H3,(H2,20,21,22)
InChIKeyDZJKFEUDLKFQPB-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.51
Rot. Bonds9

About 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine

2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111556700) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
PubChem CID111556700
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N/C)NCCCn1cc(C)cn1
InChIInChI=1S/C19H27N5O/c1-4-12-25-18-9-6-5-8-17(18)14-22-19(20-3)21-10-7-11-24-15-16(2)13-23-24/h4-6,8-9,13,15H,1,7,10-12,14H2,2-3H3,(H2,20,21,22)
InChIKeyDZJKFEUDLKFQPB-UHFFFAOYSA-N
XLogP2.51
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111555967
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981238
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine
CID 111418875
1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556301
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111881711
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556461
2-methyl-1-(2-methylsulfonylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555251
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111564726
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555795
2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111900843
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111983023
2-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111556232

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111556700) is 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1CN/C(=N/C)NCCCn1cc(C)cn1.
What is the InChIKey of 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The InChIKey is DZJKFEUDLKFQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-4-12-25-18-9-6-5-8-17(18)14-22-19(20-3)21-10-7-11-24-15-16(2)13-23-24/h4-6,8-9,13,15H,1,7,10-12,14H2,2-3H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 341.46 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111556700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).