3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine

C16H31N3O2 — CID 109499230

IUPAC3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/CC1(CO)CCOCC1)NCC
InChIInChI=1S/C16H31N3O2/c1-4-6-7-10-19(3)15(17-5-2)18-13-16(14-20)8-11-21-12-9-16/h4,20H,1,5-14H2,2-3H3,(H,17,18)
InChIKeyACUQDGRWEVPITB-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.64
Rot. Bonds8

About 3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine

3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine (PubChem CID 109499230) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine
PubChem CID109499230
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/CC1(CO)CCOCC1)NCC
InChIInChI=1S/C16H31N3O2/c1-4-6-7-10-19(3)15(17-5-2)18-13-16(14-20)8-11-21-12-9-16/h4,20H,1,5-14H2,2-3H3,(H,17,18)
InChIKeyACUQDGRWEVPITB-UHFFFAOYSA-N
XLogP1.64
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.64
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497452
3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 109484567
3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498855
2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496903
2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109484579
3-ethyl-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497899
3-ethyl-1-hept-6-enyl-1-methyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 109484107
3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498544
3-ethyl-1-hept-6-enyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109483158
3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-yloxy)propyl]guanidine
CID 109484377
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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine?
The IUPAC name of 3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine (CID 109499230) is 3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N/CC1(CO)CCOCC1)NCC.
What is the InChIKey of 3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine?
The InChIKey is ACUQDGRWEVPITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-4-6-7-10-19(3)15(17-5-2)18-13-16(14-20)8-11-21-12-9-16/h4,20H,1,5-14H2,2-3H3,(H,17,18).
What are the key properties of 3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine?
3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine has a molecular weight of 297.44 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109499230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).