1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine

C15H19N5O3 — CID 109428367

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCc1nc(C)c(C)o1)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N5O3/c1-10-11(2)23-14(19-10)9-18-15(16-3)17-8-12-6-4-5-7-13(12)20(21)22/h4-7H,8-9H2,1-3H3,(H2,16,17,18)
InChIKeyPHOSKXTUYLCUFI-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.06
Rot. Bonds5

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine (PubChem CID 109428367) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
PubChem CID109428367
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCc1nc(C)c(C)o1)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N5O3/c1-10-11(2)23-14(19-10)9-18-15(16-3)17-8-12-6-4-5-7-13(12)20(21)22/h4-7H,8-9H2,1-3H3,(H2,16,17,18)
InChIKeyPHOSKXTUYLCUFI-UHFFFAOYSA-N
XLogP2.06
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.06
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636685
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109429720
2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227368
1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867693
1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 110975271
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 47357961
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 109429149
1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111890581
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111232535
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109430770
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide
CID 87043595
1-[(2-cyclopentyloxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109430884

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine (CID 109428367) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine is C/N=C(\NCc1nc(C)c(C)o1)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is PHOSKXTUYLCUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-10-11(2)23-14(19-10)9-18-15(16-3)17-8-12-6-4-5-7-13(12)20(21)22/h4-7H,8-9H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 317.35 g/mol, XLogP of 2.06, 5 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]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 109428367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).