2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine

C16H25N3O — CID 110980075

IUPAC2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCC(C)COCc1ccccc1
InChIInChI=1S/C16H25N3O/c1-4-10-18-16(17-3)19-11-14(2)12-20-13-15-8-6-5-7-9-15/h4-9,14H,1,10-13H2,2-3H3,(H2,17,18,19)
InChIKeyWJMDBOSAEVLAEN-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.19
Rot. Bonds8

About 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine

2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine (PubChem CID 110980075) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine
PubChem CID110980075
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCC(C)COCc1ccccc1
InChIInChI=1S/C16H25N3O/c1-4-10-18-16(17-3)19-11-14(2)12-20-13-15-8-6-5-7-9-15/h4-9,14H,1,10-13H2,2-3H3,(H2,17,18,19)
InChIKeyWJMDBOSAEVLAEN-UHFFFAOYSA-N
XLogP2.19
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178273
2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine
CID 110979986
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 110973602
1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111945765
1,2-dimethyl-3-(2-methyl-3-phenylmethoxypropyl)-1-pent-4-enylguanidine
CID 109498870
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111355494
1-(2-tert-butylsulfonylethyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111573522
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522490
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111953372
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 109431766
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111634993
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111578272

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine?
The IUPAC name of 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine (CID 110980075) is 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCC(C)COCc1ccccc1.
What is the InChIKey of 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine?
The InChIKey is WJMDBOSAEVLAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-4-10-18-16(17-3)19-11-14(2)12-20-13-15-8-6-5-7-9-15/h4-9,14H,1,10-13H2,2-3H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine?
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine has a molecular weight of 275.40 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine is sourced from PubChem (CID 110980075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).