1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine

C19H36N4O2 — CID 111664449

IUPAC1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCCCN(CC)CC
InChIInChI=1S/C19H36N4O2/c1-6-20-18(21-13-9-10-14-23(7-2)8-3)22-15-19(5,24)17-12-11-16(4)25-17/h11-12,24H,6-10,13-15H2,1-5H3,(H2,20,21,22)
InChIKeyGVJJGSCQZLERQB-UHFFFAOYSA-N
MW352.52 g/mol
LogP2.47
Rot. Bonds11

About 1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine

1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine (PubChem CID 111664449) has the molecular formula C19H36N4O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
PubChem CID111664449
Molecular FormulaC19H36N4O2
Molecular Weight352.52 g/mol
Exact Mass352.28
IUPAC Name1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCCCN(CC)CC
InChIInChI=1S/C19H36N4O2/c1-6-20-18(21-13-9-10-14-23(7-2)8-3)22-15-19(5,24)17-12-11-16(4)25-17/h11-12,24H,6-10,13-15H2,1-5H3,(H2,20,21,22)
InChIKeyGVJJGSCQZLERQB-UHFFFAOYSA-N
XLogP2.47
TPSA73.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663419
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663171
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(2-methoxyethyl)guanidine
CID 111663695
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111664576
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine
CID 111663179
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664532
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(4-phenylmethoxybutyl)guanidine
CID 111664527
1-[4-(diethylamino)butyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111655331
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111664383
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111664509
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111664508
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 111663477

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine?
The IUPAC name of 1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine (CID 111664449) is 1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine?
The canonical SMILES for 1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine is CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCCCN(CC)CC.
What is the InChIKey of 1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine?
The InChIKey is GVJJGSCQZLERQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O2/c1-6-20-18(21-13-9-10-14-23(7-2)8-3)22-15-19(5,24)17-12-11-16(4)25-17/h11-12,24H,6-10,13-15H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine?
1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine has a molecular weight of 352.52 g/mol, XLogP of 2.47, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine is sourced from PubChem (CID 111664449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).