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

C14H23IN4O3 — CID 111223882

IUPAC1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCc1ccccc1[N+](=O)[O-].I
InChIInChI=1S/C14H22N4O3.HI/c1-3-21-10-6-9-16-14(15-2)17-11-12-7-4-5-8-13(12)18(19)20;/h4-5,7-8H,3,6,9-11H2,1-2H3,(H2,15,16,17);1H
InChIKeyZVUQHKLHVKLZIT-UHFFFAOYSA-N
MW422.27 g/mol
LogP2.30
Rot. Bonds8

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

1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111223882) has the molecular formula C14H23IN4O3 and a molecular weight of 422.27 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111223882
Molecular FormulaC14H23IN4O3
Molecular Weight422.27 g/mol
Exact Mass422.08
IUPAC Name1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCc1ccccc1[N+](=O)[O-].I
InChIInChI=1S/C14H22N4O3.HI/c1-3-21-10-6-9-16-14(15-2)17-11-12-7-4-5-8-13(12)18(19)20;/h4-5,7-8H,3,6,9-11H2,1-2H3,(H2,15,16,17);1H
InChIKeyZVUQHKLHVKLZIT-UHFFFAOYSA-N
XLogP2.30
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111943881
1-(2-ethoxyethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111894559
1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111240039
1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 110975271
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine
CID 111401931
2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227368
N-(3-ethoxypropyl)-2-(2-nitrophenyl)acetamide
CID 2179209
2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199548
1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867693
1-(4-ethoxybutyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111850652
1-(3-cyclopentylpropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111946377
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111325117

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide (CID 111223882) is 1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\C)NCc1ccccc1[N+](=O)[O-].I.
What is the InChIKey of 1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is ZVUQHKLHVKLZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3.HI/c1-3-21-10-6-9-16-14(15-2)17-11-12-7-4-5-8-13(12)18(19)20;/h4-5,7-8H,3,6,9-11H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 422.27 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111223882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).