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

C16H25IN4O2 — CID 111001810

IUPAC1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)C(C)C.I
InChIInChI=1S/C16H24N4O2.HI/c1-5-10-17-16(19-13(4)12(2)3)18-11-14-6-8-15(9-7-14)20(21)22;/h5-9,12-13H,1,10-11H2,2-4H3,(H2,17,18,19);1H
InChIKeyOWODURFDLKIQLB-UHFFFAOYSA-N
MW432.31 g/mol
LogP3.48
Rot. Bonds7

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

1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111001810) has the molecular formula C16H25IN4O2 and a molecular weight of 432.31 g/mol. Its IUPAC name is 1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID111001810
Molecular FormulaC16H25IN4O2
Molecular Weight432.31 g/mol
Exact Mass432.10
IUPAC Name1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)C(C)C.I
InChIInChI=1S/C16H24N4O2.HI/c1-5-10-17-16(19-13(4)12(2)3)18-11-14-6-8-15(9-7-14)20(21)22;/h5-9,12-13H,1,10-11H2,2-4H3,(H2,17,18,19);1H
InChIKeyOWODURFDLKIQLB-UHFFFAOYSA-N
XLogP3.48
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 53.48
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 111248787
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110941214
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111182569
1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495071
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110958280
1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
CID 111124949
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110958281
2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981678
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111202939
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969695
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 111202940
2-[4-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111366590

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide (CID 111001810) is 1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)C(C)C.I.
What is the InChIKey of 1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is OWODURFDLKIQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.HI/c1-5-10-17-16(19-13(4)12(2)3)18-11-14-6-8-15(9-7-14)20(21)22;/h5-9,12-13H,1,10-11H2,2-4H3,(H2,17,18,19);1H.
What are the key properties of 1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 432.31 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111001810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).