1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methylguanidine

C20H25N5O3 — CID 109430145

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methylguanidine
SMILESC/N=C(/NCCCCN1C(=O)c2ccccc2C1=O)NCc1nc(C)c(C)o1
InChIInChI=1S/C20H25N5O3/c1-13-14(2)28-17(24-13)12-23-20(21-3)22-10-6-7-11-25-18(26)15-8-4-5-9-16(15)19(25)27/h4-5,8-9H,6-7,10-12H2,1-3H3,(H2,21,22,23)
InChIKeyWBRJFQJIACOTCA-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.03
Rot. Bonds7

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methylguanidine

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methylguanidine (PubChem CID 109430145) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methylguanidine
PubChem CID109430145
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methylguanidine
SMILESC/N=C(/NCCCCN1C(=O)c2ccccc2C1=O)NCc1nc(C)c(C)o1
InChIInChI=1S/C20H25N5O3/c1-13-14(2)28-17(24-13)12-23-20(21-3)22-10-6-7-11-25-18(26)15-8-4-5-9-16(15)19(25)27/h4-5,8-9H,6-7,10-12H2,1-3H3,(H2,21,22,23)
InChIKeyWBRJFQJIACOTCA-UHFFFAOYSA-N
XLogP2.03
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109431372
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111829404
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111559114
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109429611
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111827954
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111341584
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine;hydroiodide
CID 111233712
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 109430833
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-fluoropropyl)-2-methylguanidine
CID 109428279
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473213
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109430832
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636685

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methylguanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methylguanidine (CID 109430145) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methylguanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methylguanidine is C/N=C(/NCCCCN1C(=O)c2ccccc2C1=O)NCc1nc(C)c(C)o1.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methylguanidine?
The InChIKey is WBRJFQJIACOTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-13-14(2)28-17(24-13)12-23-20(21-3)22-10-6-7-11-25-18(26)15-8-4-5-9-16(15)19(25)27/h4-5,8-9H,6-7,10-12H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methylguanidine?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methylguanidine has a molecular weight of 383.45 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methylguanidine is sourced from PubChem (CID 109430145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).