2-butyl-1-(3,4-dimethoxyphenyl)-3-[2-(furan-2-yl)ethyl]guanidine

C19H27N3O3 — CID 110058334

IUPAC2-butyl-1-(3,4-dimethoxyphenyl)-3-[2-(furan-2-yl)ethyl]guanidine
SMILESCCCC/N=C(\NCCc1ccco1)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H27N3O3/c1-4-5-11-20-19(21-12-10-16-7-6-13-25-16)22-15-8-9-17(23-2)18(14-15)24-3/h6-9,13-14H,4-5,10-12H2,1-3H3,(H2,20,21,22)
InChIKeyNCDXAIYVKWLNMF-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.70
Rot. Bonds9

About 2-butyl-1-(3,4-dimethoxyphenyl)-3-[2-(furan-2-yl)ethyl]guanidine

2-butyl-1-(3,4-dimethoxyphenyl)-3-[2-(furan-2-yl)ethyl]guanidine (PubChem CID 110058334) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-butyl-1-(3,4-dimethoxyphenyl)-3-[2-(furan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-butyl-1-(3,4-dimethoxyphenyl)-3-[2-(furan-2-yl)ethyl]guanidine
PubChem CID110058334
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name2-butyl-1-(3,4-dimethoxyphenyl)-3-[2-(furan-2-yl)ethyl]guanidine
SMILESCCCC/N=C(\NCCc1ccco1)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H27N3O3/c1-4-5-11-20-19(21-12-10-16-7-6-13-25-16)22-15-8-9-17(23-2)18(14-15)24-3/h6-9,13-14H,4-5,10-12H2,1-3H3,(H2,20,21,22)
InChIKeyNCDXAIYVKWLNMF-UHFFFAOYSA-N
XLogP3.70
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-ethoxy-3-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 110058410
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111146165
1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110058379
1-(3-ethoxy-4-methoxyphenyl)-2-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
CID 136727116
1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine
CID 110058390
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-pentylguanidine
CID 111129563
1-[2-(furan-2-yl)ethyl]-3-pentyl-2-propylguanidine;hydroiodide
CID 111765966
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111860921
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340273
1-[2-(furan-2-yl)ethyl]-3-(3-methoxypropyl)-2-propylguanidine;hydroiodide
CID 111494531
1-butyl-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354955
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111541053

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(3,4-dimethoxyphenyl)-3-[2-(furan-2-yl)ethyl]guanidine?
The IUPAC name of 2-butyl-1-(3,4-dimethoxyphenyl)-3-[2-(furan-2-yl)ethyl]guanidine (CID 110058334) is 2-butyl-1-(3,4-dimethoxyphenyl)-3-[2-(furan-2-yl)ethyl]guanidine.
What is the SMILES notation for 2-butyl-1-(3,4-dimethoxyphenyl)-3-[2-(furan-2-yl)ethyl]guanidine?
The canonical SMILES for 2-butyl-1-(3,4-dimethoxyphenyl)-3-[2-(furan-2-yl)ethyl]guanidine is CCCC/N=C(\NCCc1ccco1)Nc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-butyl-1-(3,4-dimethoxyphenyl)-3-[2-(furan-2-yl)ethyl]guanidine?
The InChIKey is NCDXAIYVKWLNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-4-5-11-20-19(21-12-10-16-7-6-13-25-16)22-15-8-9-17(23-2)18(14-15)24-3/h6-9,13-14H,4-5,10-12H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-butyl-1-(3,4-dimethoxyphenyl)-3-[2-(furan-2-yl)ethyl]guanidine?
2-butyl-1-(3,4-dimethoxyphenyl)-3-[2-(furan-2-yl)ethyl]guanidine has a molecular weight of 345.44 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(3,4-dimethoxyphenyl)-3-[2-(furan-2-yl)ethyl]guanidine is sourced from PubChem (CID 110058334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).