2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide

C17H30IN3O — CID 111024362

IUPAC2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NC(C)CCCC(C)C)cc1.I
InChIInChI=1S/C17H29N3O.HI/c1-13(2)6-5-7-14(3)20-17(18)19-12-15-8-10-16(21-4)11-9-15;/h8-11,13-14H,5-7,12H2,1-4H3,(H3,18,19,20);1H
InChIKeyGIGYHXIVQVZVQV-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.93
Rot. Bonds8

About 2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide

2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide (PubChem CID 111024362) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
PubChem CID111024362
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC Name2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NC(C)CCCC(C)C)cc1.I
InChIInChI=1S/C17H29N3O.HI/c1-13(2)6-5-7-14(3)20-17(18)19-12-15-8-10-16(21-4)11-9-15;/h8-11,13-14H,5-7,12H2,1-4H3,(H3,18,19,20);1H
InChIKeyGIGYHXIVQVZVQV-UHFFFAOYSA-N
XLogP3.93
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.93
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

2-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111044199
1-(6-methylheptan-2-yl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045053
2-[(2-methoxy-4-pyridinyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111041582
1-(6-methylheptan-2-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111033601
1-(6-methylheptan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111033501
1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063330
2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide
CID 110062304
2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-(6-methylheptan-2-yl)guanidine
CID 111050808
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)guanidine
CID 111768027
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(6-methylheptan-2-yl)guanidine
CID 111081292
2-[[4-(methoxymethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111053894
1-(1-methoxypropan-2-yl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111045402

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide (CID 111024362) is 2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide is COc1ccc(C/N=C(\N)NC(C)CCCC(C)C)cc1.I.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The InChIKey is GIGYHXIVQVZVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.HI/c1-13(2)6-5-7-14(3)20-17(18)19-12-15-8-10-16(21-4)11-9-15;/h8-11,13-14H,5-7,12H2,1-4H3,(H3,18,19,20);1H.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide has a molecular weight of 419.35 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111024362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).