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

C15H24ClN3O — CID 111131858

IUPAC1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
SMILESCCCCOCCN/C(=N\C)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H24ClN3O/c1-3-4-10-20-11-9-18-15(17-2)19-12-13-5-7-14(16)8-6-13/h5-8H,3-4,9-12H2,1-2H3,(H2,17,18,19)
InChIKeyWYEFBIAPKPZSIL-UHFFFAOYSA-N
MW297.83 g/mol
LogP2.82
Rot. Bonds8

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

1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine (PubChem CID 111131858) has the molecular formula C15H24ClN3O and a molecular weight of 297.83 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
PubChem CID111131858
Molecular FormulaC15H24ClN3O
Molecular Weight297.83 g/mol
Exact Mass297.16
IUPAC Name1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
SMILESCCCCOCCN/C(=N\C)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H24ClN3O/c1-3-4-10-20-11-9-18-15(17-2)19-12-13-5-7-14(16)8-6-13/h5-8H,3-4,9-12H2,1-2H3,(H2,17,18,19)
InChIKeyWYEFBIAPKPZSIL-UHFFFAOYSA-N
XLogP2.82
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 52.82
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-[2-(4-chlorophenyl)ethyl]-2-methylguanidine
CID 111196648
1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine
CID 111131872
1-(2-butoxyethyl)-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411239
1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111176582
1-[(4-chlorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111131176
1-[(4-chlorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111131175
4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111693121
1-(3-butoxypropyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111238965
1-[2-(2-butoxyethoxy)ethyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111693795
1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111693420
1-[2-(2-butoxyethoxy)ethyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine
CID 111693634
1-[2-[butyl(methyl)amino]ethyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111780665

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine (CID 111131858) is 1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine is CCCCOCCN/C(=N\C)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine?
The InChIKey is WYEFBIAPKPZSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O/c1-3-4-10-20-11-9-18-15(17-2)19-12-13-5-7-14(16)8-6-13/h5-8H,3-4,9-12H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine?
1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine has a molecular weight of 297.83 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111131858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).