2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine

C18H24ClN3O3 — CID 110938650

IUPAC2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cc(Cl)c(OCC)c(OC)c1)NCc1ccco1
InChIInChI=1S/C18H24ClN3O3/c1-4-20-18(22-12-14-7-6-8-25-14)21-11-13-9-15(19)17(24-5-2)16(10-13)23-3/h6-10H,4-5,11-12H2,1-3H3,(H2,20,21,22)
InChIKeyHCKAEFUMWKOFNC-UHFFFAOYSA-N
MW365.86 g/mol
LogP3.60
Rot. Bonds8

About 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine

2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine (PubChem CID 110938650) has the molecular formula C18H24ClN3O3 and a molecular weight of 365.86 g/mol. Its IUPAC name is 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
PubChem CID110938650
Molecular FormulaC18H24ClN3O3
Molecular Weight365.86 g/mol
Exact Mass365.15
IUPAC Name2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cc(Cl)c(OCC)c(OC)c1)NCc1ccco1
InChIInChI=1S/C18H24ClN3O3/c1-4-20-18(22-12-14-7-6-8-25-14)21-11-13-9-15(19)17(24-5-2)16(10-13)23-3/h6-10H,4-5,11-12H2,1-3H3,(H2,20,21,22)
InChIKeyHCKAEFUMWKOFNC-UHFFFAOYSA-N
XLogP3.60
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925925
1-butyl-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-ethylguanidine
CID 111150358
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705715
1-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111132478
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 111544365
2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110937302
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663305
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938023
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111021913
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626817
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111716016
1-ethyl-2,3-bis(furan-2-ylmethyl)guanidine
CID 110938014

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine?
The IUPAC name of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine (CID 110938650) is 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine?
The canonical SMILES for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine is CCN/C(=N\Cc1cc(Cl)c(OCC)c(OC)c1)NCc1ccco1.
What is the InChIKey of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine?
The InChIKey is HCKAEFUMWKOFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O3/c1-4-20-18(22-12-14-7-6-8-25-14)21-11-13-9-15(19)17(24-5-2)16(10-13)23-3/h6-10H,4-5,11-12H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine?
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine has a molecular weight of 365.86 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine is sourced from PubChem (CID 110938650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).