1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide

C19H37IN4O2 — CID 111663936

IUPAC1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCC(CC(C)C)N(C)C.I
InChIInChI=1S/C19H36N4O2.HI/c1-8-20-18(21-12-16(23(6)7)11-14(2)3)22-13-19(5,24)17-10-9-15(4)25-17;/h9-10,14,16,24H,8,11-13H2,1-7H3,(H2,20,21,22);1H
InChIKeyPGPANPOFINVAEJ-UHFFFAOYSA-N
MW480.44 g/mol
LogP2.94
Rot. Bonds9

About 1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide

1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111663936) has the molecular formula C19H37IN4O2 and a molecular weight of 480.44 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
PubChem CID111663936
Molecular FormulaC19H37IN4O2
Molecular Weight480.44 g/mol
Exact Mass480.20
IUPAC Name1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCC(CC(C)C)N(C)C.I
InChIInChI=1S/C19H36N4O2.HI/c1-8-20-18(21-12-16(23(6)7)11-14(2)3)22-13-19(5,24)17-10-9-15(4)25-17;/h9-10,14,16,24H,8,11-13H2,1-7H3,(H2,20,21,22);1H
InChIKeyPGPANPOFINVAEJ-UHFFFAOYSA-N
XLogP2.94
TPSA73.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 52.94
H-Bond Donors ≤ 53
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-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663581
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663419
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine
CID 111663179
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111663671
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-(2-methoxyethyl)guanidine
CID 111663695
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111664264
1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 111607207
1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111664449
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111663282
1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258550
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663171

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide (CID 111663936) is 1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCC(CC(C)C)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?
The InChIKey is PGPANPOFINVAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O2.HI/c1-8-20-18(21-12-16(23(6)7)11-14(2)3)22-13-19(5,24)17-10-9-15(4)25-17;/h9-10,14,16,24H,8,11-13H2,1-7H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?
1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 480.44 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111663936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).