2-[(3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide

C18H21IN4O2 — CID 111721212

IUPAC2-[(3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccc([N+](=O)[O-])c1)Nc1cccc2c1CCCC2
InChIInChI=1S/C18H20N4O2.HI/c19-18(20-12-13-5-3-8-15(11-13)22(23)24)21-17-10-4-7-14-6-1-2-9-16(14)17;/h3-5,7-8,10-11H,1-2,6,9,12H2,(H3,19,20,21);1H
InChIKeyPMAXUEFOMFPXCI-UHFFFAOYSA-N
MW452.30 g/mol
LogP4.02
Rot. Bonds4

About 2-[(3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide

2-[(3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (PubChem CID 111721212) has the molecular formula C18H21IN4O2 and a molecular weight of 452.30 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
PubChem CID111721212
Molecular FormulaC18H21IN4O2
Molecular Weight452.30 g/mol
Exact Mass452.07
IUPAC Name2-[(3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccc([N+](=O)[O-])c1)Nc1cccc2c1CCCC2
InChIInChI=1S/C18H20N4O2.HI/c19-18(20-12-13-5-3-8-15(11-13)22(23)24)21-17-10-4-7-14-6-1-2-9-16(14)17;/h3-5,7-8,10-11H,1-2,6,9,12H2,(H3,19,20,21);1H
InChIKeyPMAXUEFOMFPXCI-UHFFFAOYSA-N
XLogP4.02
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 54.02
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

2-[(4-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721211
2-[(2-methoxy-5-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721376
2-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 119933993
2-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721156
3-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-tert-butylbenzamide
CID 111721703
2-[(2,6-dimethyl-4-pyridinyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 122101566
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721522
4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111720979
2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721243
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 119147450
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721055
2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721412

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (CID 111721212) is 2-[(3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is I.N/C(=N\Cc1cccc([N+](=O)[O-])c1)Nc1cccc2c1CCCC2.
What is the InChIKey of 2-[(3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
The InChIKey is PMAXUEFOMFPXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2.HI/c19-18(20-12-13-5-3-8-15(11-13)22(23)24)21-17-10-4-7-14-6-1-2-9-16(14)17;/h3-5,7-8,10-11H,1-2,6,9,12H2,(H3,19,20,21);1H.
What are the key properties of 2-[(3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
2-[(3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide has a molecular weight of 452.30 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is sourced from PubChem (CID 111721212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).