1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-pentylguanidine;hydroiodide

C19H34IN3O2 — CID 111130459

IUPAC1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/CC(O)COC(C)c1ccccc1)NCC.I
InChIInChI=1S/C19H33N3O2.HI/c1-4-6-10-13-21-19(20-5-2)22-14-18(23)15-24-16(3)17-11-8-7-9-12-17;/h7-9,11-12,16,18,23H,4-6,10,13-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyYOPCUSUDYRDKCC-UHFFFAOYSA-N
MW463.40 g/mol
LogP3.49
Rot. Bonds11

About 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-pentylguanidine;hydroiodide

1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-pentylguanidine;hydroiodide (PubChem CID 111130459) has the molecular formula C19H34IN3O2 and a molecular weight of 463.40 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-pentylguanidine;hydroiodide
PubChem CID111130459
Molecular FormulaC19H34IN3O2
Molecular Weight463.40 g/mol
Exact Mass463.17
IUPAC Name1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/CC(O)COC(C)c1ccccc1)NCC.I
InChIInChI=1S/C19H33N3O2.HI/c1-4-6-10-13-21-19(20-5-2)22-14-18(23)15-24-16(3)17-11-8-7-9-12-17;/h7-9,11-12,16,18,23H,4-6,10,13-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyYOPCUSUDYRDKCC-UHFFFAOYSA-N
XLogP3.49
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 53.49
H-Bond Donors ≤ 53
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3-methylbutyl)guanidine
CID 110977869
1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473482
1-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 111151842
1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011882
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-(3-butoxypropyl)-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 111238693
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403587
N-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide
CID 110955724
1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine
CID 110950906
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-pentylguanidine
CID 111760621
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-3-(1-phenylethoxy)propyl]guanidine
CID 111175643

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-pentylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-pentylguanidine;hydroiodide (CID 111130459) is 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-pentylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-pentylguanidine;hydroiodide is CCCCCN/C(=N/CC(O)COC(C)c1ccccc1)NCC.I.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-pentylguanidine;hydroiodide?
The InChIKey is YOPCUSUDYRDKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2.HI/c1-4-6-10-13-21-19(20-5-2)22-14-18(23)15-24-16(3)17-11-8-7-9-12-17;/h7-9,11-12,16,18,23H,4-6,10,13-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-pentylguanidine;hydroiodide?
1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-pentylguanidine;hydroiodide has a molecular weight of 463.40 g/mol, XLogP of 3.49, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111130459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).