1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine

C21H31N3O3 — CID 111842084

IUPAC1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCCOCCCCN/C(=N\Cc1ccc(OC)cc1)NCCc1ccco1
InChIInChI=1S/C21H31N3O3/c1-3-26-15-5-4-13-22-21(23-14-12-20-7-6-16-27-20)24-17-18-8-10-19(25-2)11-9-18/h6-11,16H,3-5,12-15,17H2,1-2H3,(H2,22,23,24)
InChIKeyNKFWHUTUFWYGCF-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.38
Rot. Bonds12

About 1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine

1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine (PubChem CID 111842084) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
PubChem CID111842084
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCCOCCCCN/C(=N\Cc1ccc(OC)cc1)NCCc1ccco1
InChIInChI=1S/C21H31N3O3/c1-3-26-15-5-4-13-22-21(23-14-12-20-7-6-16-27-20)24-17-18-8-10-19(25-2)11-9-18/h6-11,16H,3-5,12-15,17H2,1-2H3,(H2,22,23,24)
InChIKeyNKFWHUTUFWYGCF-UHFFFAOYSA-N
XLogP3.38
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.38
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-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111842082
1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111769882
2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111753879
1-[2-(furan-2-yl)ethyl]-3-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111491358
1-[2-(furan-2-yl)ethyl]-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111768977
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111842172
4-[[[(3-ethoxypropylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111354862
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111842226
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)guanidine;hydroiodide
CID 111355367
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
2-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine
CID 110058958
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[2-(oxan-2-yl)ethyl]guanidine
CID 110051032

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine (CID 111842084) is 1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine is CCOCCCCN/C(=N\Cc1ccc(OC)cc1)NCCc1ccco1.
What is the InChIKey of 1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine?
The InChIKey is NKFWHUTUFWYGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-3-26-15-5-4-13-22-21(23-14-12-20-7-6-16-27-20)24-17-18-8-10-19(25-2)11-9-18/h6-11,16H,3-5,12-15,17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine?
1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine has a molecular weight of 373.50 g/mol, XLogP of 3.38, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111842084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).