1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine

C14H22ClN3 — CID 111131622

IUPAC1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine
SMILESCCCCN/C(=N/Cc1ccc(Cl)cc1)NCC
InChIInChI=1S/C14H22ClN3/c1-3-5-10-17-14(16-4-2)18-11-12-6-8-13(15)9-7-12/h6-9H,3-5,10-11H2,1-2H3,(H2,16,17,18)
InChIKeyAWGWPMHQVXEUBG-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.20
Rot. Bonds6

About 1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine

1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine (PubChem CID 111131622) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is 1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine
PubChem CID111131622
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC Name1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine
SMILESCCCCN/C(=N/Cc1ccc(Cl)cc1)NCC
InChIInChI=1S/C14H22ClN3/c1-3-5-10-17-14(16-4-2)18-11-12-6-8-13(15)9-7-12/h6-9H,3-5,10-11H2,1-2H3,(H2,16,17,18)
InChIKeyAWGWPMHQVXEUBG-UHFFFAOYSA-N
XLogP3.20
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111132322
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111128660
1-butyl-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111151208
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111151762
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111131067
1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111160876
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111151761
1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111151477
4-[[[[3-(4-chlorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874461
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111131985
4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide
CID 110917448
1-butyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111151392

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine?
The IUPAC name of 1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine (CID 111131622) is 1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine is CCCCN/C(=N/Cc1ccc(Cl)cc1)NCC.
What is the InChIKey of 1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine?
The InChIKey is AWGWPMHQVXEUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-3-5-10-17-14(16-4-2)18-11-12-6-8-13(15)9-7-12/h6-9H,3-5,10-11H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine?
1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine has a molecular weight of 267.80 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111131622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).