1-(2-butoxyethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine

C16H26ClN3O — CID 111196648

IUPAC1-(2-butoxyethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine
SMILESCCCCOCCN/C(=N\C)NCCc1ccc(Cl)cc1
InChIInChI=1S/C16H26ClN3O/c1-3-4-12-21-13-11-20-16(18-2)19-10-9-14-5-7-15(17)8-6-14/h5-8H,3-4,9-13H2,1-2H3,(H2,18,19,20)
InChIKeyCPLKITKLELONFB-UHFFFAOYSA-N
MW311.86 g/mol
LogP2.86
Rot. Bonds9

About 1-(2-butoxyethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine

1-(2-butoxyethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine (PubChem CID 111196648) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-butoxyethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine
PubChem CID111196648
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name1-(2-butoxyethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine
SMILESCCCCOCCN/C(=N\C)NCCc1ccc(Cl)cc1
InChIInChI=1S/C16H26ClN3O/c1-3-4-12-21-13-11-20-16(18-2)19-10-9-14-5-7-15(17)8-6-14/h5-8H,3-4,9-13H2,1-2H3,(H2,18,19,20)
InChIKeyCPLKITKLELONFB-UHFFFAOYSA-N
XLogP2.86
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111131858
1-(2-butoxyethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229636
1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111196507
1-(2-butoxyethyl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111883206
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111499345
1-[2-(2-butoxyethoxy)ethyl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine
CID 111693096
1-(2-butoxyethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361650
1-[2-(4-butoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111224474
1-[2-(2-butoxyethoxy)ethyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111692925
1-(3-butoxypropyl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
CID 111239295
1-[2-(4-chlorophenyl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111196239
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111693992

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(2-butoxyethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine (CID 111196648) is 1-(2-butoxyethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-butoxyethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(2-butoxyethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine is CCCCOCCN/C(=N\C)NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-(2-butoxyethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine?
The InChIKey is CPLKITKLELONFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-3-4-12-21-13-11-20-16(18-2)19-10-9-14-5-7-15(17)8-6-14/h5-8H,3-4,9-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(2-butoxyethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine?
1-(2-butoxyethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine has a molecular weight of 311.86 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111196648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).