1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C20H30IN5O2 — CID 111552732

IUPAC1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(CCOC)C1CC1)NCc1coc(-c2ccccc2)n1.I
InChIInChI=1S/C20H29N5O2.HI/c1-21-20(22-10-11-25(12-13-26-2)18-8-9-18)23-14-17-15-27-19(24-17)16-6-4-3-5-7-16;/h3-7,15,18H,8-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyOXFOKCLQWXEKTB-UHFFFAOYSA-N
MW499.40 g/mol
LogP2.74
Rot. Bonds10

About 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111552732) has the molecular formula C20H30IN5O2 and a molecular weight of 499.40 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111552732
Molecular FormulaC20H30IN5O2
Molecular Weight499.40 g/mol
Exact Mass499.14
IUPAC Name1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(CCOC)C1CC1)NCc1coc(-c2ccccc2)n1.I
InChIInChI=1S/C20H29N5O2.HI/c1-21-20(22-10-11-25(12-13-26-2)18-8-9-18)23-14-17-15-27-19(24-17)16-6-4-3-5-7-16;/h3-7,15,18H,8-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyOXFOKCLQWXEKTB-UHFFFAOYSA-N
XLogP2.74
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 52.74
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-(3-methoxypropyl)-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552788
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590734
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899058
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941146
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553064
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553648
1-[3-(diethylamino)propyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551809
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
methyl 3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanoate
CID 111551824
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551841
2-methyl-1-[3-(N-methylanilino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553364
1-butyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552466

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111552732) is 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCN(CCOC)C1CC1)NCc1coc(-c2ccccc2)n1.I.
What is the InChIKey of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is OXFOKCLQWXEKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2.HI/c1-21-20(22-10-11-25(12-13-26-2)18-8-9-18)23-14-17-15-27-19(24-17)16-6-4-3-5-7-16;/h3-7,15,18H,8-14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 499.40 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111552732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).