1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-methylguanidine

C19H31ClN4O — CID 111308288

IUPAC1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-methylguanidine
SMILESCCN/C(=N\CC1CCN(CC)C1)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C19H31ClN4O/c1-4-21-19(22-14-16-10-11-24(5-2)15-16)23(3)12-13-25-18-8-6-17(20)7-9-18/h6-9,16H,4-5,10-15H2,1-3H3,(H,21,22)
InChIKeyBNGFUVDJIVQAEB-UHFFFAOYSA-N
MW366.94 g/mol
LogP2.96
Rot. Bonds8

About 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-methylguanidine

1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-methylguanidine (PubChem CID 111308288) has the molecular formula C19H31ClN4O and a molecular weight of 366.94 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-methylguanidine
PubChem CID111308288
Molecular FormulaC19H31ClN4O
Molecular Weight366.94 g/mol
Exact Mass366.22
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-methylguanidine
SMILESCCN/C(=N\CC1CCN(CC)C1)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C19H31ClN4O/c1-4-21-19(22-14-16-10-11-24(5-2)15-16)23(3)12-13-25-18-8-6-17(20)7-9-18/h6-9,16H,4-5,10-15H2,1-3H3,(H,21,22)
InChIKeyBNGFUVDJIVQAEB-UHFFFAOYSA-N
XLogP2.96
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.94
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111273287
1-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111308429
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111308196
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methylguanidine
CID 111308448
1-[2-(4-chlorophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine
CID 111308146
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111308505
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111308606
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111308486
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111308560
2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274022
1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111160430
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111308485

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-methylguanidine?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-methylguanidine (CID 111308288) is 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-methylguanidine.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-methylguanidine?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-methylguanidine is CCN/C(=N\CC1CCN(CC)C1)N(C)CCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-methylguanidine?
The InChIKey is BNGFUVDJIVQAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN4O/c1-4-21-19(22-14-16-10-11-24(5-2)15-16)23(3)12-13-25-18-8-6-17(20)7-9-18/h6-9,16H,4-5,10-15H2,1-3H3,(H,21,22).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-methylguanidine?
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-methylguanidine has a molecular weight of 366.94 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-methylguanidine is sourced from PubChem (CID 111308288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).