1-tert-butyl-2-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide

C15H25ClIN3 — CID 110966543

IUPAC1-tert-butyl-2-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccc(Cl)c1)NC(C)(C)C.I
InChIInChI=1S/C15H24ClN3.HI/c1-5-17-14(19-15(2,3)4)18-10-9-12-7-6-8-13(16)11-12;/h6-8,11H,5,9-10H2,1-4H3,(H2,17,18,19);1H
InChIKeySSIHOMYHOBFEMQ-UHFFFAOYSA-N
MW409.74 g/mol
LogP3.85
Rot. Bonds4

About 1-tert-butyl-2-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide

1-tert-butyl-2-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 110966543) has the molecular formula C15H25ClIN3 and a molecular weight of 409.74 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID110966543
Molecular FormulaC15H25ClIN3
Molecular Weight409.74 g/mol
Exact Mass409.08
IUPAC Name1-tert-butyl-2-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccc(Cl)c1)NC(C)(C)C.I
InChIInChI=1S/C15H24ClN3.HI/c1-5-17-14(19-15(2,3)4)18-10-9-12-7-6-8-13(16)11-12;/h6-8,11H,5,9-10H2,1-4H3,(H2,17,18,19);1H
InChIKeySSIHOMYHOBFEMQ-UHFFFAOYSA-N
XLogP3.85
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.74
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-tert-butyl-3-ethyl-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 110966487
2-[2-(3-chlorophenyl)ethyl]-1-ethylguanidine
CID 111031390
2-[2-(3-chlorophenyl)ethyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111358554
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111838916
2-[2-(3-chlorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111357789
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111785840
2-[(3-bromophenyl)methyl]-1-tert-butyl-3-ethylguanidine
CID 110965962
N-[2-[[(tert-butylamino)-(ethylamino)methylidene]amino]ethyl]-4-chlorobenzamide;hydroiodide
CID 110965196
1,3-diethyl-2-(2-phenylethyl)guanidine
CID 110913976
N-[2-[[N'-[2-(3-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111358812
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111358575
1-tert-butyl-2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine
CID 110966652

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide (CID 110966543) is 1-tert-butyl-2-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCc1cccc(Cl)c1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-2-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is SSIHOMYHOBFEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3.HI/c1-5-17-14(19-15(2,3)4)18-10-9-12-7-6-8-13(16)11-12;/h6-8,11H,5,9-10H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-tert-butyl-2-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
1-tert-butyl-2-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 409.74 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110966543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).