1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine

C19H34N4 — CID 111691434

IUPAC1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCc1ccccc1C
InChIInChI=1S/C19H34N4/c1-15(2)23(16(3)4)13-9-12-21-19(20-6)22-14-18-11-8-7-10-17(18)5/h7-8,10-11,15-16H,9,12-14H2,1-6H3,(H2,20,21,22)
InChIKeyAQPIXYSKDAIOJZ-UHFFFAOYSA-N
MW318.51 g/mol
LogP3.17
Rot. Bonds8

About 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine

1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine (PubChem CID 111691434) has the molecular formula C19H34N4 and a molecular weight of 318.51 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
PubChem CID111691434
Molecular FormulaC19H34N4
Molecular Weight318.51 g/mol
Exact Mass318.28
IUPAC Name1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCc1ccccc1C
InChIInChI=1S/C19H34N4/c1-15(2)23(16(3)4)13-9-12-21-19(20-6)22-14-18-11-8-7-10-17(18)5/h7-8,10-11,15-16H,9,12-14H2,1-6H3,(H2,20,21,22)
InChIKeyAQPIXYSKDAIOJZ-UHFFFAOYSA-N
XLogP3.17
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
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-[3-[di(propan-2-yl)amino]propyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111692171
1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111691509
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360407
1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359694
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691875
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359649
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360247
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 111692540
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111691212
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111692539
2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225502
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111359804

Frequently Asked Questions

What is the IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine (CID 111691434) is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine is C/N=C(\NCCCN(C(C)C)C(C)C)NCc1ccccc1C.
What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The InChIKey is AQPIXYSKDAIOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4/c1-15(2)23(16(3)4)13-9-12-21-19(20-6)22-14-18-11-8-7-10-17(18)5/h7-8,10-11,15-16H,9,12-14H2,1-6H3,(H2,20,21,22).
What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine has a molecular weight of 318.51 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111691434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).