1-ethyl-3-[4-(4-nitrophenyl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

C18H29IN4O3 — CID 111760978

IUPAC1-ethyl-3-[4-(4-nitrophenyl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCCCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C18H28N4O3.HI/c1-2-19-18(21-14-17-7-5-13-25-17)20-12-4-3-6-15-8-10-16(11-9-15)22(23)24;/h8-11,17H,2-7,12-14H2,1H3,(H2,19,20,21);1H
InChIKeyPLRRXINZLFQZPU-UHFFFAOYSA-N
MW476.36 g/mol
LogP3.27
Rot. Bonds9

About 1-ethyl-3-[4-(4-nitrophenyl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[4-(4-nitrophenyl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111760978) has the molecular formula C18H29IN4O3 and a molecular weight of 476.36 g/mol. Its IUPAC name is 1-ethyl-3-[4-(4-nitrophenyl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[4-(4-nitrophenyl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111760978
Molecular FormulaC18H29IN4O3
Molecular Weight476.36 g/mol
Exact Mass476.13
IUPAC Name1-ethyl-3-[4-(4-nitrophenyl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCCCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C18H28N4O3.HI/c1-2-19-18(21-14-17-7-5-13-25-17)20-12-4-3-6-15-8-10-16(11-9-15)22(23)24;/h8-11,17H,2-7,12-14H2,1H3,(H2,19,20,21);1H
InChIKeyPLRRXINZLFQZPU-UHFFFAOYSA-N
XLogP3.27
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 53.27
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-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine
CID 111137405
N-[3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111139672
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136707
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111139347
methyl 5-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]pentanoate;hydroiodide
CID 111139630
1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199945
1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111968364
1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111136713
1-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111137598
1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111161118
1-(3-methylbutyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111494980
1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine
CID 111137863

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(4-nitrophenyl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[4-(4-nitrophenyl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111760978) is 1-ethyl-3-[4-(4-nitrophenyl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[4-(4-nitrophenyl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[4-(4-nitrophenyl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCO1)NCCCCc1ccc([N+](=O)[O-])cc1.I.
What is the InChIKey of 1-ethyl-3-[4-(4-nitrophenyl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is PLRRXINZLFQZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3.HI/c1-2-19-18(21-14-17-7-5-13-25-17)20-12-4-3-6-15-8-10-16(11-9-15)22(23)24;/h8-11,17H,2-7,12-14H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[4-(4-nitrophenyl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[4-(4-nitrophenyl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(4-nitrophenyl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111760978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).