1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

C23H37N5O3 — CID 111516839

IUPAC1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCC(CC)c1cc(C/N=C(/NCCCN2CCOCC2)NCCc2ccco2)on1
InChIInChI=1S/C23H37N5O3/c1-3-19(4-2)22-17-21(31-27-22)18-26-23(25-10-8-20-7-5-14-30-20)24-9-6-11-28-12-15-29-16-13-28/h5,7,14,17,19H,3-4,6,8-13,15-16,18H2,1-2H3,(H2,24,25,26)
InChIKeyYLKHFZVDZGLEJB-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.17
Rot. Bonds12

About 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111516839) has the molecular formula C23H37N5O3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111516839
Molecular FormulaC23H37N5O3
Molecular Weight431.58 g/mol
Exact Mass431.29
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCC(CC)c1cc(C/N=C(/NCCCN2CCOCC2)NCCc2ccco2)on1
InChIInChI=1S/C23H37N5O3/c1-3-19(4-2)22-17-21(31-27-22)18-26-23(25-10-8-20-7-5-14-30-20)24-9-6-11-28-12-15-29-16-13-28/h5,7,14,17,19H,3-4,6,8-13,15-16,18H2,1-2H3,(H2,24,25,26)
InChIKeyYLKHFZVDZGLEJB-UHFFFAOYSA-N
XLogP3.17
TPSA88.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-3-(4-morpholin-4-ylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676372
1-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110938477
1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-propylguanidine
CID 111226057
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 110051530
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111547815
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111353328
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586605
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111356665
1-[2-(furan-2-yl)ethyl]-2-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110975840
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110050537
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111519133
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111355359

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111516839) is 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is CCC(CC)c1cc(C/N=C(/NCCCN2CCOCC2)NCCc2ccco2)on1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is YLKHFZVDZGLEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O3/c1-3-19(4-2)22-17-21(31-27-22)18-26-23(25-10-8-20-7-5-14-30-20)24-9-6-11-28-12-15-29-16-13-28/h5,7,14,17,19H,3-4,6,8-13,15-16,18H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 431.58 g/mol, XLogP of 3.17, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111516839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).