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

C18H31IN4 — CID 109498453

IUPAC3-[2-[4-(dimethylamino)phenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCCc1ccc(N(C)C)cc1.I
InChIInChI=1S/C18H30N4.HI/c1-6-7-8-15-22(5)18(19-2)20-14-13-16-9-11-17(12-10-16)21(3)4;/h6,9-12H,1,7-8,13-15H2,2-5H3,(H,19,20);1H
InChIKeyVGKPEBPLWJBZBC-UHFFFAOYSA-N
MW430.38 g/mol
LogP3.39
Rot. Bonds8

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

3-[2-[4-(dimethylamino)phenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109498453) has the molecular formula C18H31IN4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 3-[2-[4-(dimethylamino)phenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-[4-(dimethylamino)phenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109498453
Molecular FormulaC18H31IN4
Molecular Weight430.38 g/mol
Exact Mass430.16
IUPAC Name3-[2-[4-(dimethylamino)phenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCCc1ccc(N(C)C)cc1.I
InChIInChI=1S/C18H30N4.HI/c1-6-7-8-15-22(5)18(19-2)20-14-13-16-9-11-17(12-10-16)21(3)4;/h6,9-12H,1,7-8,13-15H2,2-5H3,(H,19,20);1H
InChIKeyVGKPEBPLWJBZBC-UHFFFAOYSA-N
XLogP3.39
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497082
3-[2-(cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496358
2-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499027
1,2-dimethyl-1-pent-4-enyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109497572
3-[2-(5-bromofuran-2-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496888
3-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]-N-methylbenzamide
CID 109496268
N-cyclopropyl-2-[4-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 109496181
3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499010
1,2-dimethyl-1-pent-4-enyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 109497726
3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498005
3-[2-(1H-indol-2-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496349
N-cyclopropyl-2-[4-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109483038

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(dimethylamino)phenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-[2-[4-(dimethylamino)phenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (CID 109498453) is 3-[2-[4-(dimethylamino)phenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-[4-(dimethylamino)phenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-[2-[4-(dimethylamino)phenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCCc1ccc(N(C)C)cc1.I.
What is the InChIKey of 3-[2-[4-(dimethylamino)phenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is VGKPEBPLWJBZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4.HI/c1-6-7-8-15-22(5)18(19-2)20-14-13-16-9-11-17(12-10-16)21(3)4;/h6,9-12H,1,7-8,13-15H2,2-5H3,(H,19,20);1H.
What are the key properties of 3-[2-[4-(dimethylamino)phenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
3-[2-[4-(dimethylamino)phenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 430.38 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(dimethylamino)phenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109498453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).