1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine;hydroiodide

C18H27IN4O2 — CID 111765654

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CC2CCC1C2.I
InChIInChI=1S/C18H26N4O2.HI/c1-12(2)20-18(21-17-10-14-3-6-15(17)9-14)19-11-13-4-7-16(8-5-13)22(23)24;/h4-5,7-8,12,14-15,17H,3,6,9-11H2,1-2H3,(H2,19,20,21);1H
InChIKeyKBMDNTPPNLLUML-UHFFFAOYSA-N
MW458.34 g/mol
LogP3.85
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine;hydroiodide

1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111765654) has the molecular formula C18H27IN4O2 and a molecular weight of 458.34 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111765654
Molecular FormulaC18H27IN4O2
Molecular Weight458.34 g/mol
Exact Mass458.12
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CC2CCC1C2.I
InChIInChI=1S/C18H26N4O2.HI/c1-12(2)20-18(21-17-10-14-3-6-15(17)9-14)19-11-13-4-7-16(8-5-13)22(23)24;/h4-5,7-8,12,14-15,17H,3,6,9-11H2,1-2H3,(H2,19,20,21);1H
InChIKeyKBMDNTPPNLLUML-UHFFFAOYSA-N
XLogP3.85
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 53.85
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': '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-(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
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
CID 111542166
1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
CID 111124949
N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzamide
CID 11630293
2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111891580
2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine
CID 111891581
1-(4-hydroxycyclohexyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111979038
1-(1,1-dioxothiolan-3-yl)-3-(2-methylcyclohexyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111766719
1-butyl-3-cyclopentyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991420
1-(1-methoxypropan-2-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine
CID 111906861

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine;hydroiodide (CID 111765654) is 1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine;hydroiodide is CC(C)N/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CC2CCC1C2.I.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is KBMDNTPPNLLUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.HI/c1-12(2)20-18(21-17-10-14-3-6-15(17)9-14)19-11-13-4-7-16(8-5-13)22(23)24;/h4-5,7-8,12,14-15,17H,3,6,9-11H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine;hydroiodide?
1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 458.34 g/mol, XLogP of 3.85, 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)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111765654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).