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

C17H29N3O2 — CID 111793603

IUPAC1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
SMILESC/N=C(/NCc1cc(OC)ccc1O)NC(C)CCC(C)C
InChIInChI=1S/C17H29N3O2/c1-12(2)6-7-13(3)20-17(18-4)19-11-14-10-15(22-5)8-9-16(14)21/h8-10,12-13,21H,6-7,11H2,1-5H3,(H2,18,19,20)
InChIKeyKGLYTHFIOBWUBU-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.89
Rot. Bonds7

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

1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine (PubChem CID 111793603) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine.

Molecular Properties

Compound Name1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
PubChem CID111793603
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
SMILESC/N=C(/NCc1cc(OC)ccc1O)NC(C)CCC(C)C
InChIInChI=1S/C17H29N3O2/c1-12(2)6-7-13(3)20-17(18-4)19-11-14-10-15(22-5)8-9-16(14)21/h8-10,12-13,21H,6-7,11H2,1-5H3,(H2,18,19,20)
InChIKeyKGLYTHFIOBWUBU-UHFFFAOYSA-N
XLogP2.89
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-(5-methylhexan-2-yl)guanidine
CID 111203856
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111203669
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine
CID 111794027
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111794026
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111797735
1-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111792760
1-[(2,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235942
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111794818
4-methoxy-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]benzamide
CID 111203944
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111798507
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790341
1-[3-(azepan-1-yl)propyl]-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methylguanidine
CID 111795853

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine?
The IUPAC name of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine (CID 111793603) is 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine.
What is the SMILES notation for 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine?
The canonical SMILES for 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine is C/N=C(/NCc1cc(OC)ccc1O)NC(C)CCC(C)C.
What is the InChIKey of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine?
The InChIKey is KGLYTHFIOBWUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-12(2)6-7-13(3)20-17(18-4)19-11-14-10-15(22-5)8-9-16(14)21/h8-10,12-13,21H,6-7,11H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine?
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine has a molecular weight of 307.44 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine is sourced from PubChem (CID 111793603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).