1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine

C17H26N4 — CID 111203124

IUPAC1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
SMILESC/N=C(/NCc1cccc(C#N)c1)NC(C)CCC(C)C
InChIInChI=1S/C17H26N4/c1-13(2)8-9-14(3)21-17(19-4)20-12-16-7-5-6-15(10-16)11-18/h5-7,10,13-14H,8-9,12H2,1-4H3,(H2,19,20,21)
InChIKeyQWAVXZISKHEJHS-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.05
Rot. Bonds6

About 1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine

1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine (PubChem CID 111203124) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
PubChem CID111203124
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC Name1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
SMILESC/N=C(/NCc1cccc(C#N)c1)NC(C)CCC(C)C
InChIInChI=1S/C17H26N4/c1-13(2)8-9-14(3)21-17(19-4)20-12-16-7-5-6-15(10-16)11-18/h5-7,10,13-14H,8-9,12H2,1-4H3,(H2,19,20,21)
InChIKeyQWAVXZISKHEJHS-UHFFFAOYSA-N
XLogP3.05
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.05
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'}

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Related Compounds

1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977185
1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000524
1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580078
1-[(3-cyanophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110947962
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204582
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111203669
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204581
1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243394
1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939386
1-[(3-cyanophenyl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691987
1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659647
1-[(3-cyanophenyl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111297512

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine (CID 111203124) is 1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine is C/N=C(/NCc1cccc(C#N)c1)NC(C)CCC(C)C.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine?
The InChIKey is QWAVXZISKHEJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4/c1-13(2)8-9-14(3)21-17(19-4)20-12-16-7-5-6-15(10-16)11-18/h5-7,10,13-14H,8-9,12H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine?
1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine has a molecular weight of 286.42 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine is sourced from PubChem (CID 111203124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).