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

C17H25IN4O2 — CID 110958280

IUPAC1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCCCC1.I
InChIInChI=1S/C17H24N4O2.HI/c1-2-12-18-17(20-15-6-4-3-5-7-15)19-13-14-8-10-16(11-9-14)21(22)23;/h2,8-11,15H,1,3-7,12-13H2,(H2,18,19,20);1H
InChIKeyAKZVNWXPAWJCGG-UHFFFAOYSA-N
MW444.32 g/mol
LogP3.77
Rot. Bonds6

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

1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110958280) has the molecular formula C17H25IN4O2 and a molecular weight of 444.32 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID110958280
Molecular FormulaC17H25IN4O2
Molecular Weight444.32 g/mol
Exact Mass444.10
IUPAC Name1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCCCC1.I
InChIInChI=1S/C17H24N4O2.HI/c1-2-12-18-17(20-15-6-4-3-5-7-15)19-13-14-8-10-16(11-9-14)21(22)23;/h2,8-11,15H,1,3-7,12-13H2,(H2,18,19,20);1H
InChIKeyAKZVNWXPAWJCGG-UHFFFAOYSA-N
XLogP3.77
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 53.77
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-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110958281
1-butyl-3-cyclopentyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991420
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 110020583
1-cyclopentyl-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111495703
1-cyclopentyl-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111495704
1-cyclopentyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 136920582
1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111001810
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018649
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969695
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110941214
1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495071
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111182569

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide (CID 110958280) is 1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is AKZVNWXPAWJCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2.HI/c1-2-12-18-17(20-15-6-4-3-5-7-15)19-13-14-8-10-16(11-9-14)21(22)23;/h2,8-11,15H,1,3-7,12-13H2,(H2,18,19,20);1H.
What are the key properties of 1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 444.32 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110958280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).