2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-propan-2-ylguanidine

C15H24ClN3O — CID 111499983

IUPAC2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-propan-2-ylguanidine
SMILESCCN/C(=N\CC(OC)c1cccc(Cl)c1)NC(C)C
InChIInChI=1S/C15H24ClN3O/c1-5-17-15(19-11(2)3)18-10-14(20-4)12-7-6-8-13(16)9-12/h6-9,11,14H,5,10H2,1-4H3,(H2,17,18,19)
InChIKeyKRHLWSAGKXIVKT-UHFFFAOYSA-N
MW297.83 g/mol
LogP2.99
Rot. Bonds6

About 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-propan-2-ylguanidine

2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-propan-2-ylguanidine (PubChem CID 111499983) has the molecular formula C15H24ClN3O and a molecular weight of 297.83 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-propan-2-ylguanidine
PubChem CID111499983
Molecular FormulaC15H24ClN3O
Molecular Weight297.83 g/mol
Exact Mass297.16
IUPAC Name2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-propan-2-ylguanidine
SMILESCCN/C(=N\CC(OC)c1cccc(Cl)c1)NC(C)C
InChIInChI=1S/C15H24ClN3O/c1-5-17-15(19-11(2)3)18-10-14(20-4)12-7-6-8-13(16)9-12/h6-9,11,14H,5,10H2,1-4H3,(H2,17,18,19)
InChIKeyKRHLWSAGKXIVKT-UHFFFAOYSA-N
XLogP2.99
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-propylguanidine
CID 111500481
2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111691090
2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111499950
2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-propylguanidine;hydroiodide
CID 111821692
2-[[[[2-(3-chlorophenyl)-2-methoxyethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111501270
methyl 1-[N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111500609
N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119156434
1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111319572
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111771965
1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111319669
1-ethyl-2-(2-methoxy-2-phenylethyl)-3-(3-methoxypropyl)guanidine
CID 110973257
1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111319647

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-propan-2-ylguanidine?
The IUPAC name of 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-propan-2-ylguanidine (CID 111499983) is 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-propan-2-ylguanidine.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-propan-2-ylguanidine?
The canonical SMILES for 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-propan-2-ylguanidine is CCN/C(=N\CC(OC)c1cccc(Cl)c1)NC(C)C.
What is the InChIKey of 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-propan-2-ylguanidine?
The InChIKey is KRHLWSAGKXIVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O/c1-5-17-15(19-11(2)3)18-10-14(20-4)12-7-6-8-13(16)9-12/h6-9,11,14H,5,10H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-propan-2-ylguanidine?
2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-propan-2-ylguanidine has a molecular weight of 297.83 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111499983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).