3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide

C16H32IN3O — CID 109498855

IUPAC3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CC1(O)CCCCC1)NCC.I
InChIInChI=1S/C16H31N3O.HI/c1-4-6-10-13-19(3)15(17-5-2)18-14-16(20)11-8-7-9-12-16;/h4,20H,1,5-14H2,2-3H3,(H,17,18);1H
InChIKeyWWDZUJMVDVQFDW-UHFFFAOYSA-N
MW409.36 g/mol
LogP3.16
Rot. Bonds7

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

3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109498855) has the molecular formula C16H32IN3O and a molecular weight of 409.36 g/mol. Its IUPAC name is 3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109498855
Molecular FormulaC16H32IN3O
Molecular Weight409.36 g/mol
Exact Mass409.16
IUPAC Name3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CC1(O)CCCCC1)NCC.I
InChIInChI=1S/C16H31N3O.HI/c1-4-6-10-13-19(3)15(17-5-2)18-14-16(20)11-8-7-9-12-16;/h4,20H,1,5-14H2,2-3H3,(H,17,18);1H
InChIKeyWWDZUJMVDVQFDW-UHFFFAOYSA-N
XLogP3.16
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.16
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

2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496903
3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine
CID 109499230
3-ethyl-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497899
2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109484579
2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498597
3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 109484567
3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497452
3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498544
3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109499511
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109498492
2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498074
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine;hydroiodide
CID 111241578

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide (CID 109498855) is 3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/CC1(O)CCCCC1)NCC.I.
What is the InChIKey of 3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is WWDZUJMVDVQFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O.HI/c1-4-6-10-13-19(3)15(17-5-2)18-14-16(20)11-8-7-9-12-16;/h4,20H,1,5-14H2,2-3H3,(H,17,18);1H.
What are the key properties of 3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 409.36 g/mol, XLogP of 3.16, 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-hydroxycyclohexyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109498855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).