1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide

C19H25IN4O2 — CID 111199945

IUPAC1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCCc1ccccc1.I
InChIInChI=1S/C19H24N4O2.HI/c1-2-20-19(21-14-6-9-16-7-4-3-5-8-16)22-15-17-10-12-18(13-11-17)23(24)25;/h3-5,7-8,10-13H,2,6,9,14-15H2,1H3,(H2,20,21,22);1H
InChIKeyVBMHQXUKJLXFHK-UHFFFAOYSA-N
MW468.34 g/mol
LogP3.90
Rot. Bonds8

About 1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide

1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111199945) has the molecular formula C19H25IN4O2 and a molecular weight of 468.34 g/mol. Its IUPAC name is 1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111199945
Molecular FormulaC19H25IN4O2
Molecular Weight468.34 g/mol
Exact Mass468.10
IUPAC Name1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCCc1ccccc1.I
InChIInChI=1S/C19H24N4O2.HI/c1-2-20-19(21-14-6-9-16-7-4-3-5-8-16)22-15-17-10-12-18(13-11-17)23(24)25;/h3-5,7-8,10-13H,2,6,9,14-15H2,1H3,(H2,20,21,22);1H
InChIKeyVBMHQXUKJLXFHK-UHFFFAOYSA-N
XLogP3.90
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111161118
1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111161119
methyl 4-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111162310
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198916
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110966019
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110996502
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111230270
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 110966020
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199259
1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856266
1-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111942448
1-(2-methoxyethyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111491555

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide (CID 111199945) is 1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCCc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is VBMHQXUKJLXFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2.HI/c1-2-20-19(21-14-6-9-16-7-4-3-5-8-16)22-15-17-10-12-18(13-11-17)23(24)25;/h3-5,7-8,10-13H,2,6,9,14-15H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 468.34 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111199945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).