2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-phenylguanidine;hydroiodide

C16H21IN4O — CID 110917067

IUPAC2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-phenylguanidine;hydroiodide
SMILESCOc1c(C)cnc(C/N=C(\N)Nc2ccccc2)c1C.I
InChIInChI=1S/C16H20N4O.HI/c1-11-9-18-14(12(2)15(11)21-3)10-19-16(17)20-13-7-5-4-6-8-13;/h4-9H,10H2,1-3H3,(H3,17,19,20);1H
InChIKeyUNUQMVVFVWVDLB-UHFFFAOYSA-N
MW412.28 g/mol
LogP3.25
Rot. Bonds4

About 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-phenylguanidine;hydroiodide

2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-phenylguanidine;hydroiodide (PubChem CID 110917067) has the molecular formula C16H21IN4O and a molecular weight of 412.28 g/mol. Its IUPAC name is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-phenylguanidine;hydroiodide
PubChem CID110917067
Molecular FormulaC16H21IN4O
Molecular Weight412.28 g/mol
Exact Mass412.08
IUPAC Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-phenylguanidine;hydroiodide
SMILESCOc1c(C)cnc(C/N=C(\N)Nc2ccccc2)c1C.I
InChIInChI=1S/C16H20N4O.HI/c1-11-9-18-14(12(2)15(11)21-3)10-19-16(17)20-13-7-5-4-6-8-13;/h4-9H,10H2,1-3H3,(H3,17,19,20);1H
InChIKeyUNUQMVVFVWVDLB-UHFFFAOYSA-N
XLogP3.25
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 53.25
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

1-(3,5-dimethylphenyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111087460
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-(2-methoxyphenyl)guanidine
CID 111087443
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-propylguanidine;hydroiodide
CID 111087456
2-[(5-methylpyrazin-2-yl)methyl]-1-phenylguanidine
CID 62848306
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine
CID 111087513
1-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]guanidine
CID 111031398
2-benzyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dimethylguanidine
CID 111087541
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 110930329
2-[(3-methyl-2-pyridinyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111802407
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-propylguanidine
CID 111225861
2-[(2-ethoxyphenyl)methyl]-1-phenylguanidine
CID 110918169
N-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]phenyl]acetamide
CID 43825822

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-phenylguanidine;hydroiodide (CID 110917067) is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-phenylguanidine;hydroiodide is COc1c(C)cnc(C/N=C(\N)Nc2ccccc2)c1C.I.
What is the InChIKey of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-phenylguanidine;hydroiodide?
The InChIKey is UNUQMVVFVWVDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O.HI/c1-11-9-18-14(12(2)15(11)21-3)10-19-16(17)20-13-7-5-4-6-8-13;/h4-9H,10H2,1-3H3,(H3,17,19,20);1H.
What are the key properties of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-phenylguanidine;hydroiodide?
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-phenylguanidine;hydroiodide has a molecular weight of 412.28 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-phenylguanidine;hydroiodide is sourced from PubChem (CID 110917067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).