1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine

C19H32ClN3O3 — CID 111988635

IUPAC1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine
SMILESCCCCOCCOCCN/C(=N/CC(O)c1ccccc1Cl)NCC
InChIInChI=1S/C19H32ClN3O3/c1-3-5-11-25-13-14-26-12-10-22-19(21-4-2)23-15-18(24)16-8-6-7-9-17(16)20/h6-9,18,24H,3-5,10-15H2,1-2H3,(H2,21,22,23)
InChIKeyPOZOSOFIAHQISC-UHFFFAOYSA-N
MW385.94 g/mol
LogP2.76
Rot. Bonds13

About 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine

1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine (PubChem CID 111988635) has the molecular formula C19H32ClN3O3 and a molecular weight of 385.94 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine
PubChem CID111988635
Molecular FormulaC19H32ClN3O3
Molecular Weight385.94 g/mol
Exact Mass385.21
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine
SMILESCCCCOCCOCCN/C(=N/CC(O)c1ccccc1Cl)NCC
InChIInChI=1S/C19H32ClN3O3/c1-3-5-11-25-13-14-26-12-10-22-19(21-4-2)23-15-18(24)16-8-6-7-9-17(16)20/h6-9,18,24H,3-5,10-15H2,1-2H3,(H2,21,22,23)
InChIKeyPOZOSOFIAHQISC-UHFFFAOYSA-N
XLogP2.76
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 52.76
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

2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111999455
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111988492
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111998580
tert-butyl N-[3-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111999225
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111755224
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine
CID 111548611
1-(3-butoxypropyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111239697
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111755349
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111755390
1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111240830
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111998771
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111692992

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine (CID 111988635) is 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine is CCCCOCCOCCN/C(=N/CC(O)c1ccccc1Cl)NCC.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine?
The InChIKey is POZOSOFIAHQISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClN3O3/c1-3-5-11-25-13-14-26-12-10-22-19(21-4-2)23-15-18(24)16-8-6-7-9-17(16)20/h6-9,18,24H,3-5,10-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine?
1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine has a molecular weight of 385.94 g/mol, XLogP of 2.76, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine is sourced from PubChem (CID 111988635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).