1-[3-(N-ethylanilino)propyl]-2-(2-methylpropyl)guanidine;hydroiodide

C16H29IN4 — CID 111035148

IUPAC1-[3-(N-ethylanilino)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN(CCCN/C(N)=N/CC(C)C)c1ccccc1.I
InChIInChI=1S/C16H28N4.HI/c1-4-20(15-9-6-5-7-10-15)12-8-11-18-16(17)19-13-14(2)3;/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H3,17,18,19);1H
InChIKeyRVMJGYJSGDPUEV-UHFFFAOYSA-N
MW404.34 g/mol
LogP3.08
Rot. Bonds8

About 1-[3-(N-ethylanilino)propyl]-2-(2-methylpropyl)guanidine;hydroiodide

1-[3-(N-ethylanilino)propyl]-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111035148) has the molecular formula C16H29IN4 and a molecular weight of 404.34 g/mol. Its IUPAC name is 1-[3-(N-ethylanilino)propyl]-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(N-ethylanilino)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111035148
Molecular FormulaC16H29IN4
Molecular Weight404.34 g/mol
Exact Mass404.14
IUPAC Name1-[3-(N-ethylanilino)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN(CCCN/C(N)=N/CC(C)C)c1ccccc1.I
InChIInChI=1S/C16H28N4.HI/c1-4-20(15-9-6-5-7-10-15)12-8-11-18-16(17)19-13-14(2)3;/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H3,17,18,19);1H
InChIKeyRVMJGYJSGDPUEV-UHFFFAOYSA-N
XLogP3.08
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111029987
3-(N-ethylanilino)propylurea
CID 112708177
2-amino-N-[3-(N-ethylanilino)propyl]-3-methylbutanamide
CID 61259917
1-butyl-2-[2-(N-methylanilino)propyl]guanidine
CID 111056401
(2S)-2-amino-N-[3-(N-ethylanilino)propyl]-3-methylbutanamide
CID 61258840
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-(3-hydroxy-2-methylpropyl)guanidine
CID 111390079
1-[3-(N-ethylanilino)propyl]-2,3-dimethylguanidine;hydroiodide
CID 110919333
N-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111390290
1-[2-(diethylamino)-2-phenylethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 110912032
1-butyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111030277
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111390105
2-amino-N-[3-(N-ethylanilino)propyl]pentanamide
CID 61260460

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-ethylanilino)propyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(N-ethylanilino)propyl]-2-(2-methylpropyl)guanidine;hydroiodide (CID 111035148) is 1-[3-(N-ethylanilino)propyl]-2-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(N-ethylanilino)propyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(N-ethylanilino)propyl]-2-(2-methylpropyl)guanidine;hydroiodide is CCN(CCCN/C(N)=N/CC(C)C)c1ccccc1.I.
What is the InChIKey of 1-[3-(N-ethylanilino)propyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is RVMJGYJSGDPUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4.HI/c1-4-20(15-9-6-5-7-10-15)12-8-11-18-16(17)19-13-14(2)3;/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H3,17,18,19);1H.
What are the key properties of 1-[3-(N-ethylanilino)propyl]-2-(2-methylpropyl)guanidine;hydroiodide?
1-[3-(N-ethylanilino)propyl]-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 404.34 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-ethylanilino)propyl]-2-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111035148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).