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

C19H34N4 — CID 111359694

IUPAC1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCCCCCCCN(C)C)NCc1ccccc1C
InChIInChI=1S/C19H34N4/c1-17-12-8-9-13-18(17)16-22-19(20-2)21-14-10-6-5-7-11-15-23(3)4/h8-9,12-13H,5-7,10-11,14-16H2,1-4H3,(H2,20,21,22)
InChIKeyQYZOBUCHWBTCJN-UHFFFAOYSA-N
MW318.51 g/mol
LogP3.17
Rot. Bonds10

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

1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine (PubChem CID 111359694) has the molecular formula C19H34N4 and a molecular weight of 318.51 g/mol. Its IUPAC name is 1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
PubChem CID111359694
Molecular FormulaC19H34N4
Molecular Weight318.51 g/mol
Exact Mass318.28
IUPAC Name1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCCCCCCCN(C)C)NCc1ccccc1C
InChIInChI=1S/C19H34N4/c1-17-12-8-9-13-18(17)16-22-19(20-2)21-14-10-6-5-7-11-15-23(3)4/h8-9,12-13H,5-7,10-11,14-16H2,1-4H3,(H2,20,21,22)
InChIKeyQYZOBUCHWBTCJN-UHFFFAOYSA-N
XLogP3.17
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556301
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111691434
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360407
2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225502
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360247
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359649
1-ethyl-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 66863219
1-[3-(dimethylamino)propyl]-3-[(4-methoxy-2-methylphenyl)methyl]-2-methylguanidine
CID 75496476
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine
CID 111865982
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360894
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111340829
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111216996

Frequently Asked Questions

What is the IUPAC name of 1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine (CID 111359694) is 1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine is C/N=C(\NCCCCCCCN(C)C)NCc1ccccc1C.
What is the InChIKey of 1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The InChIKey is QYZOBUCHWBTCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4/c1-17-12-8-9-13-18(17)16-22-19(20-2)21-14-10-6-5-7-11-15-23(3)4/h8-9,12-13H,5-7,10-11,14-16H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine has a molecular weight of 318.51 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111359694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).