2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide

C18H34IN5 — CID 109496353

IUPAC2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1c(CC)nn(C)c1CC)NCC.I
InChIInChI=1S/C18H33N5.HI/c1-7-11-12-13-22(5)18(19-10-4)20-14-15-16(8-2)21-23(6)17(15)9-3;/h7H,1,8-14H2,2-6H3,(H,19,20);1H
InChIKeyOZTSKYYXEJMTOY-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.53
Rot. Bonds9

About 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide

2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109496353) has the molecular formula C18H34IN5 and a molecular weight of 447.41 g/mol. Its IUPAC name is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109496353
Molecular FormulaC18H34IN5
Molecular Weight447.41 g/mol
Exact Mass447.19
IUPAC Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1c(CC)nn(C)c1CC)NCC.I
InChIInChI=1S/C18H33N5.HI/c1-7-11-12-13-22(5)18(19-10-4)20-14-15-16(8-2)21-23(6)17(15)9-3;/h7H,1,8-14H2,2-6H3,(H,19,20);1H
InChIKeyOZTSKYYXEJMTOY-UHFFFAOYSA-N
XLogP3.53
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-butyl-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 109401298
3-ethyl-1-methyl-1-pent-4-enyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 109498151
3-ethyl-1-methyl-1-pent-4-enyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 109498152
2-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499027
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine
CID 109404703
3-ethyl-1-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109498355
3-ethyl-1-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109496809
3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109483693
3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109496866
N,N-diethyl-4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide
CID 109499256
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498756
3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 109499207

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide (CID 109496353) is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/Cc1c(CC)nn(C)c1CC)NCC.I.
What is the InChIKey of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is OZTSKYYXEJMTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5.HI/c1-7-11-12-13-22(5)18(19-10-4)20-14-15-16(8-2)21-23(6)17(15)9-3;/h7H,1,8-14H2,2-6H3,(H,19,20);1H.
What are the key properties of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 447.41 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109496353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).