2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide

C16H33IN4 — CID 109498597

IUPAC2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CC(C)N(C)C1CC1)NCC.I
InChIInChI=1S/C16H32N4.HI/c1-6-8-9-12-19(4)16(17-7-2)18-13-14(3)20(5)15-10-11-15;/h6,14-15H,1,7-13H2,2-5H3,(H,17,18);1H
InChIKeyOFUMLLSMVXASTO-UHFFFAOYSA-N
MW408.37 g/mol
LogP2.95
Rot. Bonds9

About 2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide

2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109498597) has the molecular formula C16H33IN4 and a molecular weight of 408.37 g/mol. Its IUPAC name is 2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109498597
Molecular FormulaC16H33IN4
Molecular Weight408.37 g/mol
Exact Mass408.17
IUPAC Name2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CC(C)N(C)C1CC1)NCC.I
InChIInChI=1S/C16H32N4.HI/c1-6-8-9-12-19(4)16(17-7-2)18-13-14(3)20(5)15-10-11-15;/h6,14-15H,1,7-13H2,2-5H3,(H,17,18);1H
InChIKeyOFUMLLSMVXASTO-UHFFFAOYSA-N
XLogP2.95
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 52.95
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-[cyclopropyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499441
3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide
CID 109497739
3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497709
3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-pent-4-enylguanidine
CID 109498636
3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498855
3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109499511
2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274485
3-ethyl-1-methyl-1-pent-4-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109498319
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498989
3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496030
3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499323
3-ethyl-1-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1-pent-4-enylguanidine;hydroiodide
CID 109495870

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide (CID 109498597) is 2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/CC(C)N(C)C1CC1)NCC.I.
What is the InChIKey of 2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is OFUMLLSMVXASTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4.HI/c1-6-8-9-12-19(4)16(17-7-2)18-13-14(3)20(5)15-10-11-15;/h6,14-15H,1,7-13H2,2-5H3,(H,17,18);1H.
What are the key properties of 2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 408.37 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109498597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).