3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C19H27IN4O4 — CID 111319703

IUPAC3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N(C)Cc1ccco1.I
InChIInChI=1S/C19H26N4O4.HI/c1-3-26-12-5-11-20-19(22(2)15-18-6-4-13-27-18)21-14-16-7-9-17(10-8-16)23(24)25;/h4,6-10,13H,3,5,11-12,14-15H2,1-2H3,(H,20,21);1H
InChIKeyAOFCVAMILYVPPM-UHFFFAOYSA-N
MW502.35 g/mol
LogP3.81
Rot. Bonds10

About 3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111319703) has the molecular formula C19H27IN4O4 and a molecular weight of 502.35 g/mol. Its IUPAC name is 3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111319703
Molecular FormulaC19H27IN4O4
Molecular Weight502.35 g/mol
Exact Mass502.11
IUPAC Name3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N(C)Cc1ccco1.I
InChIInChI=1S/C19H26N4O4.HI/c1-3-26-12-5-11-20-19(22(2)15-18-6-4-13-27-18)21-14-16-7-9-17(10-8-16)23(24)25;/h4,6-10,13H,3,5,11-12,14-15H2,1-2H3,(H,20,21);1H
InChIKeyAOFCVAMILYVPPM-UHFFFAOYSA-N
XLogP3.81
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(furan-2-ylmethyl)-1-methyl-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111319715
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111226947
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine
CID 111008099
N-(3-ethoxypropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956059
1-butan-2-yl-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110944865
4-[[[(3-ethoxypropylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111354862
1-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111541837
2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544352
1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111158800
N-tert-butyl-2-[[N-(3-methoxypropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 110021278
N-tert-butyl-2-[[N-butyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111378659
1-(3-ethoxypropyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 136924091

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111319703) is 3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N(C)Cc1ccco1.I.
What is the InChIKey of 3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is AOFCVAMILYVPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4.HI/c1-3-26-12-5-11-20-19(22(2)15-18-6-4-13-27-18)21-14-16-7-9-17(10-8-16)23(24)25;/h4,6-10,13H,3,5,11-12,14-15H2,1-2H3,(H,20,21);1H.
What are the key properties of 3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 502.35 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111319703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).