3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-prop-2-ynylguanidine;hydroiodide

C15H22IN3 — CID 111289888

IUPAC3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-prop-2-ynylguanidine;hydroiodide
SMILESC#CC/N=C(\NCC)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C15H21N3.HI/c1-5-11-17-15(16-6-2)18(4)12-14-9-7-13(3)8-10-14;/h1,7-10H,6,11-12H2,2-4H3,(H,16,17);1H
InChIKeyYBEAUGKOTCQHPO-UHFFFAOYSA-N
MW371.27 g/mol
LogP2.64
Rot. Bonds4

About 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-prop-2-ynylguanidine;hydroiodide

3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-prop-2-ynylguanidine;hydroiodide (PubChem CID 111289888) has the molecular formula C15H22IN3 and a molecular weight of 371.27 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-prop-2-ynylguanidine;hydroiodide
PubChem CID111289888
Molecular FormulaC15H22IN3
Molecular Weight371.27 g/mol
Exact Mass371.09
IUPAC Name3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-prop-2-ynylguanidine;hydroiodide
SMILESC#CC/N=C(\NCC)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C15H21N3.HI/c1-5-11-17-15(16-6-2)18(4)12-14-9-7-13(3)8-10-14;/h1,7-10H,6,11-12H2,2-4H3,(H,16,17);1H
InChIKeyYBEAUGKOTCQHPO-UHFFFAOYSA-N
XLogP2.64
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide
CID 110951249
3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300216
2,3-diethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111288888
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine
CID 111275625
3-ethyl-2-(2-methoxyethyl)-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289253
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide
CID 111276340
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine
CID 111276341
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-(2-methylsulfonylethyl)guanidine
CID 111289077
N-[2-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111288968
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111289734
3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289831
4-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111289196

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-prop-2-ynylguanidine;hydroiodide (CID 111289888) is 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-prop-2-ynylguanidine;hydroiodide is C#CC/N=C(\NCC)N(C)Cc1ccc(C)cc1.I.
What is the InChIKey of 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-prop-2-ynylguanidine;hydroiodide?
The InChIKey is YBEAUGKOTCQHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3.HI/c1-5-11-17-15(16-6-2)18(4)12-14-9-7-13(3)8-10-14;/h1,7-10H,6,11-12H2,2-4H3,(H,16,17);1H.
What are the key properties of 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-prop-2-ynylguanidine;hydroiodide?
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-prop-2-ynylguanidine;hydroiodide has a molecular weight of 371.27 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 111289888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).