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

C21H37N5O2 — CID 111759817

IUPAC1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCc1c(C)noc1C
InChIInChI=1S/C21H37N5O2/c1-4-22-20(23-11-8-19-17(2)25-28-18(19)3)24-16-21(9-6-5-7-10-21)26-12-14-27-15-13-26/h4-16H2,1-3H3,(H2,22,23,24)
InChIKeySNWLBEAMOPSIRR-UHFFFAOYSA-N
MW391.56 g/mol
LogP2.42
Rot. Bonds7

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

1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (PubChem CID 111759817) has the molecular formula C21H37N5O2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
PubChem CID111759817
Molecular FormulaC21H37N5O2
Molecular Weight391.56 g/mol
Exact Mass391.29
IUPAC Name1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCc1c(C)noc1C
InChIInChI=1S/C21H37N5O2/c1-4-22-20(23-11-8-19-17(2)25-28-18(19)3)24-16-21(9-6-5-7-10-21)26-12-14-27-15-13-26/h4-16H2,1-3H3,(H2,22,23,24)
InChIKeySNWLBEAMOPSIRR-UHFFFAOYSA-N
XLogP2.42
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111759798
1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111759805
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111791266
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111791265
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine
CID 111769213
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972461
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111004404
1-[3-(dimethylamino)propyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003701
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003667
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-prop-2-ynylguanidine
CID 111003779
1-tert-butyl-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 110966203
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111628914

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (CID 111759817) is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is CCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCc1c(C)noc1C.
What is the InChIKey of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The InChIKey is SNWLBEAMOPSIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2/c1-4-22-20(23-11-8-19-17(2)25-28-18(19)3)24-16-21(9-6-5-7-10-21)26-12-14-27-15-13-26/h4-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine has a molecular weight of 391.56 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111759817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).