1-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide

C16H29IN4 — CID 111029987

IUPAC1-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN(CCN/C(N)=N/CC(C)C)c1cccc(C)c1.I
InChIInChI=1S/C16H28N4.HI/c1-5-20(15-8-6-7-14(4)11-15)10-9-18-16(17)19-12-13(2)3;/h6-8,11,13H,5,9-10,12H2,1-4H3,(H3,17,18,19);1H
InChIKeyFNLMODCSGYNPOR-UHFFFAOYSA-N
MW404.34 g/mol
LogP3.00
Rot. Bonds7

About 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide

1-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111029987) has the molecular formula C16H29IN4 and a molecular weight of 404.34 g/mol. Its IUPAC name is 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111029987
Molecular FormulaC16H29IN4
Molecular Weight404.34 g/mol
Exact Mass404.14
IUPAC Name1-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN(CCN/C(N)=N/CC(C)C)c1cccc(C)c1.I
InChIInChI=1S/C16H28N4.HI/c1-5-20(15-8-6-7-14(4)11-15)10-9-18-16(17)19-12-13(2)3;/h6-8,11,13H,5,9-10,12H2,1-4H3,(H3,17,18,19);1H
InChIKeyFNLMODCSGYNPOR-UHFFFAOYSA-N
XLogP3.00
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[3-(N-ethylanilino)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111035148
4-amino-N-[2-(N-ethyl-3-methylanilino)ethyl]pentanamide
CID 120564241
N'-ethyl-N'-(3-methylphenyl)-N-propan-2-ylethane-1,2-diamine
CID 20811771
N-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(methylamino)propanamide
CID 119831783
1-[2-(N-ethyl-3-methylanilino)ethyl]-2,3-dimethylguanidine
CID 110919596
N-butan-2-yl-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine
CID 61077133
2,2-dichloro-N-[2-(N-ethyl-3-methylanilino)ethyl]cyclopropane-1-carboxamide
CID 78833214
(2R)-2-acetamido-N-[2-(N-ethyl-3-methylanilino)ethyl]-3-methylbutanamide
CID 25353106
1-[2-(N-ethyl-3-methylanilino)ethyl]-3-(3-hydroxypropyl)urea
CID 110892216
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111330905
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111330808
3-amino-N-[2-(N-ethyl-3-methylanilino)ethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119831760

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide (CID 111029987) is 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide is CCN(CCN/C(N)=N/CC(C)C)c1cccc(C)c1.I.
What is the InChIKey of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is FNLMODCSGYNPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4.HI/c1-5-20(15-8-6-7-14(4)11-15)10-9-18-16(17)19-12-13(2)3;/h6-8,11,13H,5,9-10,12H2,1-4H3,(H3,17,18,19);1H.
What are the key properties of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 404.34 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111029987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).