1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide

C14H20IN3 — CID 111031547

IUPAC1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide
SMILESC#CC/N=C(\N)Nc1ccc(C(C)CC)cc1.I
InChIInChI=1S/C14H19N3.HI/c1-4-10-16-14(15)17-13-8-6-12(7-9-13)11(3)5-2;/h1,6-9,11H,5,10H2,2-3H3,(H3,15,16,17);1H
InChIKeyHYFZBPISCPUXDQ-UHFFFAOYSA-N
MW357.24 g/mol
LogP3.18
Rot. Bonds4

About 1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide

1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide (PubChem CID 111031547) has the molecular formula C14H20IN3 and a molecular weight of 357.24 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide
PubChem CID111031547
Molecular FormulaC14H20IN3
Molecular Weight357.24 g/mol
Exact Mass357.07
IUPAC Name1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide
SMILESC#CC/N=C(\N)Nc1ccc(C(C)CC)cc1.I
InChIInChI=1S/C14H19N3.HI/c1-4-10-16-14(15)17-13-8-6-12(7-9-13)11(3)5-2;/h1,6-9,11H,5,10H2,2-3H3,(H3,15,16,17);1H
InChIKeyHYFZBPISCPUXDQ-UHFFFAOYSA-N
XLogP3.18
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.18
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023000
1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111088612
1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111070215
1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide
CID 111087548
N-[4-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086193
1-(4-butan-2-ylphenyl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111809277
1-(4-butan-2-ylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065253
1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070216
1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide
CID 111811503
1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
CID 120603191
1-(4-butan-2-ylphenyl)-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111058194

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide (CID 111031547) is 1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide is C#CC/N=C(\N)Nc1ccc(C(C)CC)cc1.I.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide?
The InChIKey is HYFZBPISCPUXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3.HI/c1-4-10-16-14(15)17-13-8-6-12(7-9-13)11(3)5-2;/h1,6-9,11H,5,10H2,2-3H3,(H3,15,16,17);1H.
What are the key properties of 1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide?
1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide has a molecular weight of 357.24 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 111031547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).