1-ethyl-2-[(2-nitrophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide

C18H23IN4O2 — CID 110949193

IUPAC1-ethyl-2-[(2-nitrophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NC(C)c1ccccc1.I
InChIInChI=1S/C18H22N4O2.HI/c1-3-19-18(21-14(2)15-9-5-4-6-10-15)20-13-16-11-7-8-12-17(16)22(23)24;/h4-12,14H,3,13H2,1-2H3,(H2,19,20,21);1H
InChIKeyOUWVURBXUAUVEB-UHFFFAOYSA-N
MW454.31 g/mol
LogP4.03
Rot. Bonds6

About 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide

1-ethyl-2-[(2-nitrophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 110949193) has the molecular formula C18H23IN4O2 and a molecular weight of 454.31 g/mol. Its IUPAC name is 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-nitrophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID110949193
Molecular FormulaC18H23IN4O2
Molecular Weight454.31 g/mol
Exact Mass454.09
IUPAC Name1-ethyl-2-[(2-nitrophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NC(C)c1ccccc1.I
InChIInChI=1S/C18H22N4O2.HI/c1-3-19-18(21-14(2)15-9-5-4-6-10-15)20-13-16-11-7-8-12-17(16)22(23)24;/h4-12,14H,3,13H2,1-2H3,(H2,19,20,21);1H
InChIKeyOUWVURBXUAUVEB-UHFFFAOYSA-N
XLogP4.03
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 54.03
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-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 110999102
1-ethyl-3-(3-methylbutyl)-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 110978402
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(1-phenylethyl)guanidine
CID 110949054
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111246976
2-benzyl-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948673
1-(cyclopropylmethyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867467
1-ethyl-3-(2-methylcyclopropyl)-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111961522
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111691534
1-ethyl-3-(1-phenylethyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110948392
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine
CID 110950016
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948137
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111417801

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide (CID 110949193) is 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])NC(C)c1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is OUWVURBXUAUVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2.HI/c1-3-19-18(21-14(2)15-9-5-4-6-10-15)20-13-16-11-7-8-12-17(16)22(23)24;/h4-12,14H,3,13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 454.31 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110949193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).