1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine;hydroiodide

C19H26IN5O3 — CID 119150499

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1c(C)noc1C)NC1CC(=O)N(c2cccc(OC)c2)C1.I
InChIInChI=1S/C19H25N5O3.HI/c1-12-17(13(2)27-23-12)10-21-19(20-3)22-14-8-18(25)24(11-14)15-6-5-7-16(9-15)26-4;/h5-7,9,14H,8,10-11H2,1-4H3,(H2,20,21,22);1H
InChIKeyLURYQPAUXPOPEV-UHFFFAOYSA-N
MW499.35 g/mol
LogP2.39
Rot. Bonds5

About 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine;hydroiodide

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine;hydroiodide (PubChem CID 119150499) has the molecular formula C19H26IN5O3 and a molecular weight of 499.35 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine;hydroiodide
PubChem CID119150499
Molecular FormulaC19H26IN5O3
Molecular Weight499.35 g/mol
Exact Mass499.11
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1c(C)noc1C)NC1CC(=O)N(c2cccc(OC)c2)C1.I
InChIInChI=1S/C19H25N5O3.HI/c1-12-17(13(2)27-23-12)10-21-19(20-3)22-14-8-18(25)24(11-14)15-6-5-7-16(9-15)26-4;/h5-7,9,14H,8,10-11H2,1-4H3,(H2,20,21,22);1H
InChIKeyLURYQPAUXPOPEV-UHFFFAOYSA-N
XLogP2.39
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.35
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine;hydroiodide (CID 119150499) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1c(C)noc1C)NC1CC(=O)N(c2cccc(OC)c2)C1.I.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine;hydroiodide?
The InChIKey is LURYQPAUXPOPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3.HI/c1-12-17(13(2)27-23-12)10-21-19(20-3)22-14-8-18(25)24(11-14)15-6-5-7-16(9-15)26-4;/h5-7,9,14H,8,10-11H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine;hydroiodide?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine;hydroiodide has a molecular weight of 499.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119150499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).