1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide

C20H36IN3O2 — CID 111713100

IUPAC1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
SMILESCCCC(CCO)CN/C(=N/Cc1ccc(OC(C)C)cc1)NCC.I
InChIInChI=1S/C20H35N3O2.HI/c1-5-7-17(12-13-24)14-22-20(21-6-2)23-15-18-8-10-19(11-9-18)25-16(3)4;/h8-11,16-17,24H,5-7,12-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyGQMUGRBQLYOINF-UHFFFAOYSA-N
MW477.43 g/mol
LogP3.95
Rot. Bonds11

About 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111713100) has the molecular formula C20H36IN3O2 and a molecular weight of 477.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111713100
Molecular FormulaC20H36IN3O2
Molecular Weight477.43 g/mol
Exact Mass477.19
IUPAC Name1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
SMILESCCCC(CCO)CN/C(=N/Cc1ccc(OC(C)C)cc1)NCC.I
InChIInChI=1S/C20H35N3O2.HI/c1-5-7-17(12-13-24)14-22-20(21-6-2)23-15-18-8-10-19(11-9-18)25-16(3)4;/h8-11,16-17,24H,5-7,12-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyGQMUGRBQLYOINF-UHFFFAOYSA-N
XLogP3.95
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111712336
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712823
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111712754
N-[4-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111712545
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111714860
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111716613
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714749
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111712762
1-(3-ethoxypropyl)-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111478544
1-(cyclopropylmethyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111867923
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712920
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111716614

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide (CID 111713100) is 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide is CCCC(CCO)CN/C(=N/Cc1ccc(OC(C)C)cc1)NCC.I.
What is the InChIKey of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is GQMUGRBQLYOINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2.HI/c1-5-7-17(12-13-24)14-22-20(21-6-2)23-15-18-8-10-19(11-9-18)25-16(3)4;/h8-11,16-17,24H,5-7,12-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 477.43 g/mol, XLogP of 3.95, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111713100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).