1-tert-butyl-3-ethyl-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide

C16H28IN3 — CID 110966487

IUPAC1-tert-butyl-3-ethyl-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccc(C)c1)NC(C)(C)C.I
InChIInChI=1S/C16H27N3.HI/c1-6-17-15(19-16(3,4)5)18-11-10-14-9-7-8-13(2)12-14;/h7-9,12H,6,10-11H2,1-5H3,(H2,17,18,19);1H
InChIKeyPCMVGUHOGJPLIY-UHFFFAOYSA-N
MW389.33 g/mol
LogP3.51
Rot. Bonds4

About 1-tert-butyl-3-ethyl-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide

1-tert-butyl-3-ethyl-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 110966487) has the molecular formula C16H28IN3 and a molecular weight of 389.33 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID110966487
Molecular FormulaC16H28IN3
Molecular Weight389.33 g/mol
Exact Mass389.13
IUPAC Name1-tert-butyl-3-ethyl-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccc(C)c1)NC(C)(C)C.I
InChIInChI=1S/C16H27N3.HI/c1-6-17-15(19-16(3,4)5)18-11-10-14-9-7-8-13(2)12-14;/h7-9,12H,6,10-11H2,1-5H3,(H2,17,18,19);1H
InChIKeyPCMVGUHOGJPLIY-UHFFFAOYSA-N
XLogP3.51
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.51
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-2-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110966543
N-tert-butyl-2-[[ethylamino-[2-(3-methylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111382924
2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111150037
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111353749
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111178642
1-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 110964634
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111532000
1-tert-butyl-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110965711
1-ethyl-2-[2-(3-methylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916239
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688727
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(3-methylphenyl)ethyl]guanidine
CID 111700061
2-[(3-bromophenyl)methyl]-1-tert-butyl-3-ethylguanidine
CID 110965962

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide (CID 110966487) is 1-tert-butyl-3-ethyl-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1cccc(C)c1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is PCMVGUHOGJPLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3.HI/c1-6-17-15(19-16(3,4)5)18-11-10-14-9-7-8-13(2)12-14;/h7-9,12H,6,10-11H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-tert-butyl-3-ethyl-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
1-tert-butyl-3-ethyl-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 389.33 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110966487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).