3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

C17H28IN3O — CID 109497082

IUPAC3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C17H27N3O.HI/c1-5-6-7-14-20(3)17(18-2)19-13-12-15-8-10-16(21-4)11-9-15;/h5,8-11H,1,6-7,12-14H2,2-4H3,(H,18,19);1H
InChIKeyNTVYRKWZLLCIAK-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.33
Rot. Bonds8

About 3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109497082) has the molecular formula C17H28IN3O and a molecular weight of 417.34 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109497082
Molecular FormulaC17H28IN3O
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C17H27N3O.HI/c1-5-6-7-14-20(3)17(18-2)19-13-12-15-8-10-16(21-4)11-9-15;/h5,8-11H,1,6-7,12-14H2,2-4H3,(H,18,19);1H
InChIKeyNTVYRKWZLLCIAK-UHFFFAOYSA-N
XLogP3.33
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
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-[2-[4-(dimethylamino)phenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498453
3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498967
3-ethyl-2-[3-(4-methoxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499499
3-[3-(3,5-dimethoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499216
3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499010
N-cyclopropyl-2-[4-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 109496181
3-[3-(3-methoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498295
3-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499501
3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498099
3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497188
N-cyclopropyl-2-[4-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109483038
3-[3-(4-fluorophenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498917

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (CID 109497082) is 3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCCc1ccc(OC)cc1.I.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is NTVYRKWZLLCIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-5-6-7-14-20(3)17(18-2)19-13-12-15-8-10-16(21-4)11-9-15;/h5,8-11H,1,6-7,12-14H2,2-4H3,(H,18,19);1H.
What are the key properties of 3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109497082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).