1-[(4-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine

C17H29N3O — CID 111203856

IUPAC1-[(4-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
SMILESC/N=C(/NCc1ccc(OC)cc1)NC(C)CCC(C)C
InChIInChI=1S/C17H29N3O/c1-13(2)6-7-14(3)20-17(18-4)19-12-15-8-10-16(21-5)11-9-15/h8-11,13-14H,6-7,12H2,1-5H3,(H2,18,19,20)
InChIKeyJQGSZLJXDGJUQI-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.18
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine

1-[(4-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine (PubChem CID 111203856) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
PubChem CID111203856
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
SMILESC/N=C(/NCc1ccc(OC)cc1)NC(C)CCC(C)C
InChIInChI=1S/C17H29N3O/c1-13(2)6-7-14(3)20-17(18-4)19-12-15-8-10-16(21-5)11-9-15/h8-11,13-14H,6-7,12H2,1-5H3,(H2,18,19,20)
InChIKeyJQGSZLJXDGJUQI-UHFFFAOYSA-N
XLogP3.18
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.18
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-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978210
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111203669
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111177914
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111793603
methyl N-[4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111203699
4-methoxy-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]benzamide
CID 111203944
N-butan-2-yl-4-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111183764
N-[2-methoxy-5-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111203231
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111782340
1-[[4-(methoxymethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183623
2-methyl-1-(5-methylhexan-2-yl)-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111204281
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111204119

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine (CID 111203856) is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine is C/N=C(/NCc1ccc(OC)cc1)NC(C)CCC(C)C.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine?
The InChIKey is JQGSZLJXDGJUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-13(2)6-7-14(3)20-17(18-4)19-12-15-8-10-16(21-5)11-9-15/h8-11,13-14H,6-7,12H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine?
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine has a molecular weight of 291.44 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine is sourced from PubChem (CID 111203856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).