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

C20H28N4O3 — CID 111766473

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESO=[N+]([O-])c1ccc(C/N=C(\NCC2CCCO2)NC2CC3CCC2C3)cc1
InChIInChI=1S/C20H28N4O3/c25-24(26)17-7-4-14(5-8-17)12-21-20(22-13-18-2-1-9-27-18)23-19-11-15-3-6-16(19)10-15/h4-5,7-8,15-16,18-19H,1-3,6,9-13H2,(H2,21,22,23)
InChIKeyAEFAOHFUGOXAFB-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.00
Rot. Bonds6

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

1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111766473) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111766473
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESO=[N+]([O-])c1ccc(C/N=C(\NCC2CCCO2)NC2CC3CCC2C3)cc1
InChIInChI=1S/C20H28N4O3/c25-24(26)17-7-4-14(5-8-17)12-21-20(22-13-18-2-1-9-27-18)23-19-11-15-3-6-16(19)10-15/h4-5,7-8,15-16,18-19H,1-3,6,9-13H2,(H2,21,22,23)
InChIKeyAEFAOHFUGOXAFB-UHFFFAOYSA-N
XLogP3.00
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.00
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': '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)-3-cyclopropyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111495578
1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111765654
2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N-tert-butylacetamide
CID 111843148
1-(3-methylbutyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111494980
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111540340
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 110020583
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136707
1-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111540062
2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111651223
2-[(3-chlorophenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111540121
1-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111541219
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 110021109

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine (CID 111766473) is 1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine is O=[N+]([O-])c1ccc(C/N=C(\NCC2CCCO2)NC2CC3CCC2C3)cc1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is AEFAOHFUGOXAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c25-24(26)17-7-4-14(5-8-17)12-21-20(22-13-18-2-1-9-27-18)23-19-11-15-3-6-16(19)10-15/h4-5,7-8,15-16,18-19H,1-3,6,9-13H2,(H2,21,22,23).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 372.47 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111766473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).