1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C19H29Cl2N3O2 — CID 111648150

IUPAC1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCOC1)NCCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H29Cl2N3O2/c1-2-22-19(23-6-3-8-25-13-16-5-9-26-14-16)24-7-4-15-10-17(20)12-18(21)11-15/h10-12,16H,2-9,13-14H2,1H3,(H2,22,23,24)
InChIKeyRNZSMQJMNRUQFC-UHFFFAOYSA-N
MW402.37 g/mol
LogP3.53
Rot. Bonds10

About 1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine

1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111648150) has the molecular formula C19H29Cl2N3O2 and a molecular weight of 402.37 g/mol. Its IUPAC name is 1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111648150
Molecular FormulaC19H29Cl2N3O2
Molecular Weight402.37 g/mol
Exact Mass401.16
IUPAC Name1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCOC1)NCCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H29Cl2N3O2/c1-2-22-19(23-6-3-8-25-13-16-5-9-26-14-16)24-7-4-15-10-17(20)12-18(21)11-15/h10-12,16H,2-9,13-14H2,1H3,(H2,22,23,24)
InChIKeyRNZSMQJMNRUQFC-UHFFFAOYSA-N
XLogP3.53
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647687
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine
CID 111647724
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647183
1-ethyl-3-hexyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645451
1-ethyl-3-(5-methoxypentyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645976
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645459
1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645470
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642647
1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646328
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648126
1-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647254
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642581

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111648150) is 1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine is CCN/C(=N\CCCOCC1CCOC1)NCCc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is RNZSMQJMNRUQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29Cl2N3O2/c1-2-22-19(23-6-3-8-25-13-16-5-9-26-14-16)24-7-4-15-10-17(20)12-18(21)11-15/h10-12,16H,2-9,13-14H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 402.37 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111648150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).