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

C17H30IN3O — CID 111203669

IUPAC1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(OC)c1)NC(C)CCC(C)C.I
InChIInChI=1S/C17H29N3O.HI/c1-13(2)9-10-14(3)20-17(18-4)19-12-15-7-6-8-16(11-15)21-5;/h6-8,11,13-14H,9-10,12H2,1-5H3,(H2,18,19,20);1H
InChIKeyMTWBAHUGKZFLOZ-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.80
Rot. Bonds7

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

1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide (PubChem CID 111203669) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
PubChem CID111203669
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(OC)c1)NC(C)CCC(C)C.I
InChIInChI=1S/C17H29N3O.HI/c1-13(2)9-10-14(3)20-17(18-4)19-12-15-7-6-8-16(11-15)21-5;/h6-8,11,13-14H,9-10,12H2,1-5H3,(H2,18,19,20);1H
InChIKeyMTWBAHUGKZFLOZ-UHFFFAOYSA-N
XLogP3.80
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.80
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'}, {'alert_name': 'iodine', '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-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204581
1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203124
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204582
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111793603
2-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761716
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249634
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111249337
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201293
N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111250057
N-[2-methoxy-5-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111203231

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide (CID 111203669) is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide is C/N=C(/NCc1cccc(OC)c1)NC(C)CCC(C)C.I.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
The InChIKey is MTWBAHUGKZFLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.HI/c1-13(2)9-10-14(3)20-17(18-4)19-12-15-7-6-8-16(11-15)21-5;/h6-8,11,13-14H,9-10,12H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide has a molecular weight of 419.35 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111203669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).