1-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine

C20H30N4O2 — CID 111862131

IUPAC1-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
SMILESCc1nc(C/N=C(\NCCc2ccco2)NCC2CCCCC2)oc1C
InChIInChI=1S/C20H30N4O2/c1-15-16(2)26-19(24-15)14-23-20(21-11-10-18-9-6-12-25-18)22-13-17-7-4-3-5-8-17/h6,9,12,17H,3-5,7-8,10-11,13-14H2,1-2H3,(H2,21,22,23)
InChIKeyWWFDJOIGGOERSJ-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.74
Rot. Bonds7

About 1-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine

1-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine (PubChem CID 111862131) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
PubChem CID111862131
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name1-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
SMILESCc1nc(C/N=C(\NCCc2ccco2)NCC2CCCCC2)oc1C
InChIInChI=1S/C20H30N4O2/c1-15-16(2)26-19(24-15)14-23-20(21-11-10-18-9-6-12-25-18)22-13-17-7-4-3-5-8-17/h6,9,12,17H,3-5,7-8,10-11,13-14H2,1-2H3,(H2,21,22,23)
InChIKeyWWFDJOIGGOERSJ-UHFFFAOYSA-N
XLogP3.74
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine
CID 110051144
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111751358
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-(cyclohexylmethyl)-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111860205
1-(2-cyclohexylethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111953360
1-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111608931
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938471
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111491336
1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-(oxan-2-ylmethyl)guanidine
CID 110051520
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 111842345
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111354602
2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(2-methylpyrazol-3-yl)ethyl]guanidine
CID 110051888

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine?
The IUPAC name of 1-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine (CID 111862131) is 1-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine?
The canonical SMILES for 1-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine is Cc1nc(C/N=C(\NCCc2ccco2)NCC2CCCCC2)oc1C.
What is the InChIKey of 1-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine?
The InChIKey is WWFDJOIGGOERSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-15-16(2)26-19(24-15)14-23-20(21-11-10-18-9-6-12-25-18)22-13-17-7-4-3-5-8-17/h6,9,12,17H,3-5,7-8,10-11,13-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine?
1-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine has a molecular weight of 358.49 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine is sourced from PubChem (CID 111862131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).