1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]guanidine

C23H35N3O4 — CID 110058630

IUPAC1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc(C)cc1OCCOC)NCCc1ccco1
InChIInChI=1S/C23H35N3O4/c1-4-28-13-6-11-24-23(25-12-10-21-7-5-14-29-21)26-18-20-9-8-19(2)17-22(20)30-16-15-27-3/h5,7-9,14,17H,4,6,10-13,15-16,18H2,1-3H3,(H2,24,25,26)
InChIKeyRLNYZWWRMXSOSI-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.32
Rot. Bonds14

About 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]guanidine

1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]guanidine (PubChem CID 110058630) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]guanidine
PubChem CID110058630
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc(C)cc1OCCOC)NCCc1ccco1
InChIInChI=1S/C23H35N3O4/c1-4-28-13-6-11-24-23(25-12-10-21-7-5-14-29-21)26-18-20-9-8-19(2)17-22(20)30-16-15-27-3/h5,7-9,14,17H,4,6,10-13,15-16,18H2,1-3H3,(H2,24,25,26)
InChIKeyRLNYZWWRMXSOSI-UHFFFAOYSA-N
XLogP3.32
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-3-propylguanidine;hydroiodide
CID 110058627
2-[[N-[2-(furan-2-yl)ethyl]-N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110058619
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110058544
2-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine
CID 110058958
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 110059033
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)guanidine;hydroiodide
CID 111355367
1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111842084
4-[[[(3-ethoxypropylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111354862
1-[2-(furan-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111354350
1-[2-(furan-2-yl)ethyl]-3-(3-methoxypropyl)-2-propylguanidine;hydroiodide
CID 111494531
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340273
2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111753879

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]guanidine (CID 110058630) is 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]guanidine is CCOCCCN/C(=N\Cc1ccc(C)cc1OCCOC)NCCc1ccco1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]guanidine?
The InChIKey is RLNYZWWRMXSOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-4-28-13-6-11-24-23(25-12-10-21-7-5-14-29-21)26-18-20-9-8-19(2)17-22(20)30-16-15-27-3/h5,7-9,14,17H,4,6,10-13,15-16,18H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]guanidine?
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]guanidine has a molecular weight of 417.55 g/mol, XLogP of 3.32, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]guanidine is sourced from PubChem (CID 110058630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).