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

C16H29IN4O — CID 111041582

IUPAC2-[(2-methoxy-4-pyridinyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESCOc1cc(C/N=C(\N)NC(C)CCCC(C)C)ccn1.I
InChIInChI=1S/C16H28N4O.HI/c1-12(2)6-5-7-13(3)20-16(17)19-11-14-8-9-18-15(10-14)21-4;/h8-10,12-13H,5-7,11H2,1-4H3,(H3,17,19,20);1H
InChIKeyYZXAUGMAMCYJTA-UHFFFAOYSA-N
MW420.34 g/mol
LogP3.33
Rot. Bonds8

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

2-[(2-methoxy-4-pyridinyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide (PubChem CID 111041582) has the molecular formula C16H29IN4O and a molecular weight of 420.34 g/mol. Its IUPAC name is 2-[(2-methoxy-4-pyridinyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-methoxy-4-pyridinyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
PubChem CID111041582
Molecular FormulaC16H29IN4O
Molecular Weight420.34 g/mol
Exact Mass420.14
IUPAC Name2-[(2-methoxy-4-pyridinyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESCOc1cc(C/N=C(\N)NC(C)CCCC(C)C)ccn1.I
InChIInChI=1S/C16H28N4O.HI/c1-12(2)6-5-7-13(3)20-16(17)19-11-14-8-9-18-15(10-14)21-4;/h8-10,12-13H,5-7,11H2,1-4H3,(H3,17,19,20);1H
InChIKeyYZXAUGMAMCYJTA-UHFFFAOYSA-N
XLogP3.33
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111024362
1-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111049027
1-(6-methylheptan-2-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111033601
1-(6-methylheptan-2-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041209
1-butyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111041567
1-(1-methoxypropan-2-yl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050513
2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-(6-methylheptan-2-yl)guanidine
CID 111050808
2-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111044199
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126705
2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111051513
1-(3,4-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111041577
1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111050187

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-4-pyridinyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-methoxy-4-pyridinyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide (CID 111041582) is 2-[(2-methoxy-4-pyridinyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-methoxy-4-pyridinyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-methoxy-4-pyridinyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide is COc1cc(C/N=C(\N)NC(C)CCCC(C)C)ccn1.I.
What is the InChIKey of 2-[(2-methoxy-4-pyridinyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The InChIKey is YZXAUGMAMCYJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O.HI/c1-12(2)6-5-7-13(3)20-16(17)19-11-14-8-9-18-15(10-14)21-4;/h8-10,12-13H,5-7,11H2,1-4H3,(H3,17,19,20);1H.
What are the key properties of 2-[(2-methoxy-4-pyridinyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
2-[(2-methoxy-4-pyridinyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide has a molecular weight of 420.34 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-4-pyridinyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111041582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).