2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide

C19H23IN4O3 — CID 111182569

IUPAC2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C19H22N4O3.HI/c1-3-12-20-19(22-14-16-6-10-18(26-2)11-7-16)21-13-15-4-8-17(9-5-15)23(24)25;/h3-11H,1,12-14H2,2H3,(H2,20,21,22);1H
InChIKeySHGXMWDFGWGHOI-UHFFFAOYSA-N
MW482.32 g/mol
LogP3.64
Rot. Bonds8

About 2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide

2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111182569) has the molecular formula C19H23IN4O3 and a molecular weight of 482.32 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID111182569
Molecular FormulaC19H23IN4O3
Molecular Weight482.32 g/mol
Exact Mass482.08
IUPAC Name2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C19H22N4O3.HI/c1-3-12-20-19(22-14-16-6-10-18(26-2)11-7-16)21-13-15-4-8-17(9-5-15)23(24)25;/h3-11H,1,12-14H2,2H3,(H2,20,21,22);1H
InChIKeySHGXMWDFGWGHOI-UHFFFAOYSA-N
XLogP3.64
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.32
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111202939
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 111202940
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111768899
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110941214
2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981678
1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111001810
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969695
1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495071
1-(4-hydroxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111978938
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111184030
2-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 111768975
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111540340

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide (CID 111182569) is 2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc([N+](=O)[O-])cc1.I.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is SHGXMWDFGWGHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3.HI/c1-3-12-20-19(22-14-16-6-10-18(26-2)11-7-16)21-13-15-4-8-17(9-5-15)23(24)25;/h3-11H,1,12-14H2,2H3,(H2,20,21,22);1H.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 482.32 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111182569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).