1-[5-(diethylamino)pentan-2-yl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide

C20H44IN5O — CID 111779818

IUPAC1-[5-(diethylamino)pentan-2-yl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(N(C)C)CCOCC1)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C20H43N5O.HI/c1-7-21-19(23-18(4)11-10-14-25(8-2)9-3)22-17-20(24(5)6)12-15-26-16-13-20;/h18H,7-17H2,1-6H3,(H2,21,22,23);1H
InChIKeyULPVPUQQAODVIL-UHFFFAOYSA-N
MW497.51 g/mol
LogP2.78
Rot. Bonds11

About 1-[5-(diethylamino)pentan-2-yl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111779818) has the molecular formula C20H44IN5O and a molecular weight of 497.51 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111779818
Molecular FormulaC20H44IN5O
Molecular Weight497.51 g/mol
Exact Mass497.26
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(N(C)C)CCOCC1)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C20H43N5O.HI/c1-7-21-19(23-18(4)11-10-14-25(8-2)9-3)22-17-20(24(5)6)12-15-26-16-13-20;/h18H,7-17H2,1-6H3,(H2,21,22,23);1H
InChIKeyULPVPUQQAODVIL-UHFFFAOYSA-N
XLogP2.78
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 110999694
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-pentylguanidine
CID 111780605
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 110998766
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111771371
1-[5-(diethylamino)pentan-2-yl]-2-[7-(dimethylamino)heptyl]-3-ethylguanidine;hydroiodide
CID 110998178
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111779292
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111000043
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110999054
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 111791099
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111759788
1-[5-(diethylamino)pentan-2-yl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111759730
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 111826816

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide (CID 111779818) is 1-[5-(diethylamino)pentan-2-yl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1(N(C)C)CCOCC1)NC(C)CCCN(CC)CC.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is ULPVPUQQAODVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N5O.HI/c1-7-21-19(23-18(4)11-10-14-25(8-2)9-3)22-17-20(24(5)6)12-15-26-16-13-20;/h18H,7-17H2,1-6H3,(H2,21,22,23);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 497.51 g/mol, XLogP of 2.78, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111779818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).