1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine

C21H36N4O — CID 111556301

IUPAC1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N/C)NCCCCCCCN(C)C
InChIInChI=1S/C21H36N4O/c1-5-17-26-20-14-10-9-13-19(20)18-24-21(22-2)23-15-11-7-6-8-12-16-25(3)4/h5,9-10,13-14H,1,6-8,11-12,15-18H2,2-4H3,(H2,22,23,24)
InChIKeyKRGCIXSUTJRMGS-UHFFFAOYSA-N
MW360.55 g/mol
LogP3.43
Rot. Bonds13

About 1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine

1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111556301) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
PubChem CID111556301
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N/C)NCCCCCCCN(C)C
InChIInChI=1S/C21H36N4O/c1-5-17-26-20-14-10-9-13-19(20)18-24-21(22-2)23-15-11-7-6-8-12-16-25(3)4/h5,9-10,13-14H,1,6-8,11-12,15-18H2,2-4H3,(H2,22,23,24)
InChIKeyKRGCIXSUTJRMGS-UHFFFAOYSA-N
XLogP3.43
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359694
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556669
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983444
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111555967
2-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111556232
2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556867
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-prop-2-ynylguanidine
CID 111555985
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-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine
CID 111865982
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555724
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556700

Frequently Asked Questions

What is the IUPAC name of 1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111556301) is 1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1CN/C(=N/C)NCCCCCCCN(C)C.
What is the InChIKey of 1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The InChIKey is KRGCIXSUTJRMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-5-17-26-20-14-10-9-13-19(20)18-24-21(22-2)23-15-11-7-6-8-12-16-25(3)4/h5,9-10,13-14H,1,6-8,11-12,15-18H2,2-4H3,(H2,22,23,24).
What are the key properties of 1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 360.55 g/mol, XLogP of 3.43, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111556301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).