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

C16H27IN4O2 — CID 111942448

IUPAC1-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NCCCC(C)C.I
InChIInChI=1S/C16H26N4O2.HI/c1-4-17-16(18-10-6-7-13(2)3)19-12-14-8-5-9-15(11-14)20(21)22;/h5,8-9,11,13H,4,6-7,10,12H2,1-3H3,(H2,17,18,19);1H
InChIKeyVVEJUGWHUAHPPN-UHFFFAOYSA-N
MW434.32 g/mol
LogP3.70
Rot. Bonds8

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

1-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111942448) has the molecular formula C16H27IN4O2 and a molecular weight of 434.32 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111942448
Molecular FormulaC16H27IN4O2
Molecular Weight434.32 g/mol
Exact Mass434.12
IUPAC Name1-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NCCCC(C)C.I
InChIInChI=1S/C16H26N4O2.HI/c1-4-17-16(18-10-6-7-13(2)3)19-12-14-8-5-9-15(11-14)20(21)22;/h5,8-9,11,13H,4,6-7,10,12H2,1-3H3,(H2,17,18,19);1H
InChIKeyVVEJUGWHUAHPPN-UHFFFAOYSA-N
XLogP3.70
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 53.70
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-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111224265
1-ethyl-2-[(3-nitrophenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403732
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111230270
1,3-diethyl-2-[2-(3-nitrophenyl)ethyl]guanidine;hydroiodide
CID 86781282
2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111580397
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942662
3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111579607
1-ethyl-3-(7-methyloctyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111204637
2-(dimethylamino)-N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111421490
1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199945
1-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111579903
N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111943222

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide (CID 111942448) is 1-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NCCCC(C)C.I.
What is the InChIKey of 1-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is VVEJUGWHUAHPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.HI/c1-4-17-16(18-10-6-7-13(2)3)19-12-14-8-5-9-15(11-14)20(21)22;/h5,8-9,11,13H,4,6-7,10,12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 434.32 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111942448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).