1-[2-(furan-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylprop-2-enyl)guanidine

C21H29N3O3 — CID 110057216

IUPAC1-[2-(furan-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\NCCc1ccco1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C21H29N3O3/c1-17(2)16-23-21(22-11-10-19-9-5-13-26-19)24-18-7-4-8-20(15-18)27-14-6-12-25-3/h4-5,7-9,13,15H,1,6,10-12,14,16H2,2-3H3,(H2,22,23,24)
InChIKeyVNVHMESLMVPPDW-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.87
Rot. Bonds11

About 1-[2-(furan-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylprop-2-enyl)guanidine

1-[2-(furan-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylprop-2-enyl)guanidine (PubChem CID 110057216) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylprop-2-enyl)guanidine
PubChem CID110057216
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\NCCc1ccco1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C21H29N3O3/c1-17(2)16-23-21(22-11-10-19-9-5-13-26-19)24-18-7-4-8-20(15-18)27-14-6-12-25-3/h4-5,7-9,13,15H,1,6,10-12,14,16H2,2-3H3,(H2,22,23,24)
InChIKeyVNVHMESLMVPPDW-UHFFFAOYSA-N
XLogP3.87
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.87
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110058379
2-[[[3-(3-methoxypropoxy)anilino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043239
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110991950
2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 109461974
1-[2-(3,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462128
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 109461462
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111355244
1-[2-(furan-2-yl)ethyl]-3-(3-methoxypropyl)-2-propylguanidine;hydroiodide
CID 111494531
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-prop-2-enylguanidine;hydroiodide
CID 110982244
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide
CID 109460611
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylprop-2-enyl)guanidine (CID 110057216) is 1-[2-(furan-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylprop-2-enyl)guanidine is C=C(C)C/N=C(\NCCc1ccco1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylprop-2-enyl)guanidine?
The InChIKey is VNVHMESLMVPPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-17(2)16-23-21(22-11-10-19-9-5-13-26-19)24-18-7-4-8-20(15-18)27-14-6-12-25-3/h4-5,7-9,13,15H,1,6,10-12,14,16H2,2-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylprop-2-enyl)guanidine?
1-[2-(furan-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylprop-2-enyl)guanidine has a molecular weight of 371.48 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 110057216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).