2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C20H38IN5O2 — CID 111675927

IUPAC2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCC(CC)c1cc(CN/C(=N\C)NCC(C(C)C)N2CCOCC2)on1.I
InChIInChI=1S/C20H37N5O2.HI/c1-6-16(7-2)18-12-17(27-24-18)13-22-20(21-5)23-14-19(15(3)4)25-8-10-26-11-9-25;/h12,15-16,19H,6-11,13-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyPVZAFHHSMPXADS-UHFFFAOYSA-N
MW507.46 g/mol
LogP3.22
Rot. Bonds9

About 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111675927) has the molecular formula C20H38IN5O2 and a molecular weight of 507.46 g/mol. Its IUPAC name is 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111675927
Molecular FormulaC20H38IN5O2
Molecular Weight507.46 g/mol
Exact Mass507.21
IUPAC Name2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCC(CC)c1cc(CN/C(=N\C)NCC(C(C)C)N2CCOCC2)on1.I
InChIInChI=1S/C20H37N5O2.HI/c1-6-16(7-2)18-12-17(27-24-18)13-22-20(21-5)23-14-19(15(3)4)25-8-10-26-11-9-25;/h12,15-16,19H,6-11,13-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyPVZAFHHSMPXADS-UHFFFAOYSA-N
XLogP3.22
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 53.22
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676015
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675452
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111513341
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586631
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111509996
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111510106
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111674575
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179247
2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111675459
1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675519
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111675745
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676175

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111675927) is 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCC(CC)c1cc(CN/C(=N\C)NCC(C(C)C)N2CCOCC2)on1.I.
What is the InChIKey of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is PVZAFHHSMPXADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O2.HI/c1-6-16(7-2)18-12-17(27-24-18)13-22-20(21-5)23-14-19(15(3)4)25-8-10-26-11-9-25;/h12,15-16,19H,6-11,13-14H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 507.46 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111675927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).