1-amino-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylguanidine

C9H17N5O — CID 116513831

IUPAC1-amino-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylguanidine
SMILESCc1cc(C/N=C(/NN)NC(C)C)no1
InChIInChI=1S/C9H17N5O/c1-6(2)12-9(13-10)11-5-8-4-7(3)15-14-8/h4,6H,5,10H2,1-3H3,(H2,11,12,13)
InChIKeyWNGGLKRXBIKZEZ-UHFFFAOYSA-N
MW211.27 g/mol
LogP0.30
Rot. Bonds3

About 1-amino-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylguanidine

1-amino-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylguanidine (PubChem CID 116513831) has the molecular formula C9H17N5O and a molecular weight of 211.27 g/mol. Its IUPAC name is 1-amino-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-amino-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylguanidine
PubChem CID116513831
Molecular FormulaC9H17N5O
Molecular Weight211.27 g/mol
Exact Mass211.14
IUPAC Name1-amino-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylguanidine
SMILESCc1cc(C/N=C(/NN)NC(C)C)no1
InChIInChI=1S/C9H17N5O/c1-6(2)12-9(13-10)11-5-8-4-7(3)15-14-8/h4,6H,5,10H2,1-3H3,(H2,11,12,13)
InChIKeyWNGGLKRXBIKZEZ-UHFFFAOYSA-N
XLogP0.30
TPSA88.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine
CID 116513829
1-amino-3-propan-2-yl-2-(1,3-thiazol-4-ylmethyl)guanidine
CID 104886166
N'-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclopentanecarboximidamide
CID 63176793
1-amino-3-(1-methoxypropan-2-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 104885290
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylurea
CID 110747518
N'-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenecarboximidamide
CID 63176850
1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-propan-2-ylguanidine
CID 111780425
(5-methyl-1,2-oxazol-3-yl)methylhydrazine
CID 66157923
1-[(2R)-2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine
CID 97220760
2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]propan-1-amine
CID 60686114
(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 8994340
N-amino-N',5-dimethyl-1,2-oxazole-3-carboximidamide
CID 66157986

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylguanidine?
The IUPAC name of 1-amino-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylguanidine (CID 116513831) is 1-amino-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylguanidine.
What is the SMILES notation for 1-amino-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylguanidine?
The canonical SMILES for 1-amino-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylguanidine is Cc1cc(C/N=C(/NN)NC(C)C)no1.
What is the InChIKey of 1-amino-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylguanidine?
The InChIKey is WNGGLKRXBIKZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O/c1-6(2)12-9(13-10)11-5-8-4-7(3)15-14-8/h4,6H,5,10H2,1-3H3,(H2,11,12,13).
What are the key properties of 1-amino-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylguanidine?
1-amino-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylguanidine has a molecular weight of 211.27 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylguanidine is sourced from PubChem (CID 116513831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).