1-benzyl-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide

C14H20IN3 — CID 110951249

IUPAC1-benzyl-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide
SMILESC#CC/N=C(\NCC)N(C)Cc1ccccc1.I
InChIInChI=1S/C14H19N3.HI/c1-4-11-16-14(15-5-2)17(3)12-13-9-7-6-8-10-13;/h1,6-10H,5,11-12H2,2-3H3,(H,15,16);1H
InChIKeyLNQWPBFZRCHQKB-UHFFFAOYSA-N
MW357.24 g/mol
LogP2.34
Rot. Bonds4

About 1-benzyl-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide

1-benzyl-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide (PubChem CID 110951249) has the molecular formula C14H20IN3 and a molecular weight of 357.24 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide
PubChem CID110951249
Molecular FormulaC14H20IN3
Molecular Weight357.24 g/mol
Exact Mass357.07
IUPAC Name1-benzyl-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide
SMILESC#CC/N=C(\NCC)N(C)Cc1ccccc1.I
InChIInChI=1S/C14H19N3.HI/c1-4-11-16-14(15-5-2)17(3)12-13-9-7-6-8-10-13;/h1,6-10H,5,11-12H2,2-3H3,(H,15,16);1H
InChIKeyLNQWPBFZRCHQKB-UHFFFAOYSA-N
XLogP2.34
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 52.34
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

3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-prop-2-ynylguanidine;hydroiodide
CID 111289888
3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300216
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide
CID 111276340
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine
CID 111275625
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine
CID 111276341
1-benzyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951991
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111492587
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951479
1-benzyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]-1-methylguanidine
CID 111546135
1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide
CID 110951121
4-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
CID 110950330

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide (CID 110951249) is 1-benzyl-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide is C#CC/N=C(\NCC)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-benzyl-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide?
The InChIKey is LNQWPBFZRCHQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3.HI/c1-4-11-16-14(15-5-2)17(3)12-13-9-7-6-8-10-13;/h1,6-10H,5,11-12H2,2-3H3,(H,15,16);1H.
What are the key properties of 1-benzyl-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide?
1-benzyl-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide has a molecular weight of 357.24 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 110951249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).