1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine

C21H31ClN6O2 — CID 111612829

IUPAC1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
SMILESC/N=C(/NCc1nc(-c2cccc(Cl)c2)no1)NCC(CC(C)C)N1CCOCC1
InChIInChI=1S/C21H31ClN6O2/c1-15(2)11-18(28-7-9-29-10-8-28)13-24-21(23-3)25-14-19-26-20(27-30-19)16-5-4-6-17(22)12-16/h4-6,12,15,18H,7-11,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyZKUGBKVPGMOCAQ-UHFFFAOYSA-N
MW434.97 g/mol
LogP2.80
Rot. Bonds8

About 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine

1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine (PubChem CID 111612829) has the molecular formula C21H31ClN6O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine.

Molecular Properties

Compound Name1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
PubChem CID111612829
Molecular FormulaC21H31ClN6O2
Molecular Weight434.97 g/mol
Exact Mass434.22
IUPAC Name1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
SMILESC/N=C(/NCc1nc(-c2cccc(Cl)c2)no1)NCC(CC(C)C)N1CCOCC1
InChIInChI=1S/C21H31ClN6O2/c1-15(2)11-18(28-7-9-29-10-8-28)13-24-21(23-3)25-14-19-26-20(27-30-19)16-5-4-6-17(22)12-16/h4-6,12,15,18H,7-11,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyZKUGBKVPGMOCAQ-UHFFFAOYSA-N
XLogP2.80
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111612518
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111935366
1-benzyl-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 110954790
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111612640
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-pentylguanidine
CID 111612625
1-[(3-fluorophenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111876493
1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111266471
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111602445
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935339
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111612506
1-[2-(2-chlorophenyl)ethyl]-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111612722
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935304

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The IUPAC name of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine (CID 111612829) is 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine.
What is the SMILES notation for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The canonical SMILES for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine is C/N=C(/NCc1nc(-c2cccc(Cl)c2)no1)NCC(CC(C)C)N1CCOCC1.
What is the InChIKey of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The InChIKey is ZKUGBKVPGMOCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN6O2/c1-15(2)11-18(28-7-9-29-10-8-28)13-24-21(23-3)25-14-19-26-20(27-30-19)16-5-4-6-17(22)12-16/h4-6,12,15,18H,7-11,13-14H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine has a molecular weight of 434.97 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine is sourced from PubChem (CID 111612829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).