1-(2-bicyclo[2.2.1]heptanyl)-3-cyclopropyl-2-[(4-nitrophenyl)methyl]guanidine

C18H24N4O2 — CID 111495578

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-cyclopropyl-2-[(4-nitrophenyl)methyl]guanidine
SMILESO=[N+]([O-])c1ccc(C/N=C(\NC2CC2)NC2CC3CCC2C3)cc1
InChIInChI=1S/C18H24N4O2/c23-22(24)16-7-2-12(3-8-16)11-19-18(20-15-5-6-15)21-17-10-13-1-4-14(17)9-13/h2-3,7-8,13-15,17H,1,4-6,9-11H2,(H2,19,20,21)
InChIKeyIMDBYDFRVCIIJT-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.98
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-3-cyclopropyl-2-[(4-nitrophenyl)methyl]guanidine

1-(2-bicyclo[2.2.1]heptanyl)-3-cyclopropyl-2-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111495578) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-cyclopropyl-2-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-cyclopropyl-2-[(4-nitrophenyl)methyl]guanidine
PubChem CID111495578
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-cyclopropyl-2-[(4-nitrophenyl)methyl]guanidine
SMILESO=[N+]([O-])c1ccc(C/N=C(\NC2CC2)NC2CC3CCC2C3)cc1
InChIInChI=1S/C18H24N4O2/c23-22(24)16-7-2-12(3-8-16)11-19-18(20-15-5-6-15)21-17-10-13-1-4-14(17)9-13/h2-3,7-8,13-15,17H,1,4-6,9-11H2,(H2,19,20,21)
InChIKeyIMDBYDFRVCIIJT-UHFFFAOYSA-N
XLogP2.98
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.98
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111765654
1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111766473
2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N-tert-butylacetamide
CID 111843148
N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzamide
CID 11630293
1-(1,1-dioxothiolan-3-yl)-3-(2-methylcyclohexyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111766719
1-cyclopropyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 136920579
1-(4-hydroxycyclohexyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111979038
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110958281
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018649
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110958280
1-butyl-3-cyclopentyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991420
1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111540714

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-cyclopropyl-2-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-cyclopropyl-2-[(4-nitrophenyl)methyl]guanidine (CID 111495578) is 1-(2-bicyclo[2.2.1]heptanyl)-3-cyclopropyl-2-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-cyclopropyl-2-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-cyclopropyl-2-[(4-nitrophenyl)methyl]guanidine is O=[N+]([O-])c1ccc(C/N=C(\NC2CC2)NC2CC3CCC2C3)cc1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-cyclopropyl-2-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is IMDBYDFRVCIIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c23-22(24)16-7-2-12(3-8-16)11-19-18(20-15-5-6-15)21-17-10-13-1-4-14(17)9-13/h2-3,7-8,13-15,17H,1,4-6,9-11H2,(H2,19,20,21).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-cyclopropyl-2-[(4-nitrophenyl)methyl]guanidine?
1-(2-bicyclo[2.2.1]heptanyl)-3-cyclopropyl-2-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 328.42 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-cyclopropyl-2-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111495578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).