2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide

C19H32IN3O3 — CID 111786870

IUPAC2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CC1)NCCc1ccc(O)c(OC)c1.I
InChIInChI=1S/C19H31N3O3.HI/c1-3-20-19(21-10-4-12-25-14-16-5-6-16)22-11-9-15-7-8-17(23)18(13-15)24-2;/h7-8,13,16,23H,3-6,9-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeyIDSURGUHWPHGTE-UHFFFAOYSA-N
MW477.39 g/mol
LogP2.93
Rot. Bonds11

About 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide

2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111786870) has the molecular formula C19H32IN3O3 and a molecular weight of 477.39 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111786870
Molecular FormulaC19H32IN3O3
Molecular Weight477.39 g/mol
Exact Mass477.15
IUPAC Name2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CC1)NCCc1ccc(O)c(OC)c1.I
InChIInChI=1S/C19H31N3O3.HI/c1-3-20-19(21-10-4-12-25-14-16-5-6-16)22-11-9-15-7-8-17(23)18(13-15)24-2;/h7-8,13,16,23H,3-6,9-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeyIDSURGUHWPHGTE-UHFFFAOYSA-N
XLogP2.93
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 52.93
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111787036
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide
CID 111393290
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340239
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111213091
2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111965824
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642581
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111588484
1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111785270
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111213781
1-[3-(cyclopropylmethoxy)propyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111392810
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642647
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408901

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111786870) is 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CC1)NCCc1ccc(O)c(OC)c1.I.
What is the InChIKey of 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is IDSURGUHWPHGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3.HI/c1-3-20-19(21-10-4-12-25-14-16-5-6-16)22-11-9-15-7-8-17(23)18(13-15)24-2;/h7-8,13,16,23H,3-6,9-12,14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide?
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 2.93, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111786870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).