3-ethyl-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide

C19H30IN3O — CID 109497899

IUPAC3-ethyl-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CC1(O)CCc2ccccc21)NCC.I
InChIInChI=1S/C19H29N3O.HI/c1-4-6-9-14-22(3)18(20-5-2)21-15-19(23)13-12-16-10-7-8-11-17(16)19;/h4,7-8,10-11,23H,1,5-6,9,12-15H2,2-3H3,(H,20,21);1H
InChIKeyLKOOYSXWARLXQZ-UHFFFAOYSA-N
MW443.37 g/mol
LogP3.30
Rot. Bonds7

About 3-ethyl-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide

3-ethyl-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109497899) has the molecular formula C19H30IN3O and a molecular weight of 443.37 g/mol. Its IUPAC name is 3-ethyl-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109497899
Molecular FormulaC19H30IN3O
Molecular Weight443.37 g/mol
Exact Mass443.14
IUPAC Name3-ethyl-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CC1(O)CCc2ccccc21)NCC.I
InChIInChI=1S/C19H29N3O.HI/c1-4-6-9-14-22(3)18(20-5-2)21-15-19(23)13-12-16-10-7-8-11-17(16)19;/h4,7-8,10-11,23H,1,5-6,9,12-15H2,2-3H3,(H,20,21);1H
InChIKeyLKOOYSXWARLXQZ-UHFFFAOYSA-N
XLogP3.30
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498544
3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498855
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497151
3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497452
3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine
CID 109499230
2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496903
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498989
2-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499027
3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499323
2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109484579
3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496030
3-ethyl-1-methyl-1-pent-4-enyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 109498647

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide (CID 109497899) is 3-ethyl-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/CC1(O)CCc2ccccc21)NCC.I.
What is the InChIKey of 3-ethyl-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is LKOOYSXWARLXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O.HI/c1-4-6-9-14-22(3)18(20-5-2)21-15-19(23)13-12-16-10-7-8-11-17(16)19;/h4,7-8,10-11,23H,1,5-6,9,12-15H2,2-3H3,(H,20,21);1H.
What are the key properties of 3-ethyl-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
3-ethyl-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 443.37 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109497899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).