1-cyano-2-methyl-3-[3-[(4-methyl-1,3-oxazol-5-yl)methylamino]propyl]guanidine

C11H18N6O — CID 57032802

IUPAC1-cyano-2-methyl-3-[3-[(4-methyl-1,3-oxazol-5-yl)methylamino]propyl]guanidine
SMILESC/N=C(\NC#N)NCCCNCc1ocnc1C
InChIInChI=1S/C11H18N6O/c1-9-10(18-8-17-9)6-14-4-3-5-15-11(13-2)16-7-12/h8,14H,3-6H2,1-2H3,(H2,13,15,16)
InChIKeyQPSOVFDXXZKJLQ-UHFFFAOYSA-N
MW250.31 g/mol
LogP0.11
Rot. Bonds6

About 1-cyano-2-methyl-3-[3-[(4-methyl-1,3-oxazol-5-yl)methylamino]propyl]guanidine

1-cyano-2-methyl-3-[3-[(4-methyl-1,3-oxazol-5-yl)methylamino]propyl]guanidine (PubChem CID 57032802) has the molecular formula C11H18N6O and a molecular weight of 250.31 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[3-[(4-methyl-1,3-oxazol-5-yl)methylamino]propyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[3-[(4-methyl-1,3-oxazol-5-yl)methylamino]propyl]guanidine
PubChem CID57032802
Molecular FormulaC11H18N6O
Molecular Weight250.31 g/mol
Exact Mass250.15
IUPAC Name1-cyano-2-methyl-3-[3-[(4-methyl-1,3-oxazol-5-yl)methylamino]propyl]guanidine
SMILESC/N=C(\NC#N)NCCCNCc1ocnc1C
InChIInChI=1S/C11H18N6O/c1-9-10(18-8-17-9)6-14-4-3-5-15-11(13-2)16-7-12/h8,14H,3-6H2,1-2H3,(H2,13,15,16)
InChIKeyQPSOVFDXXZKJLQ-UHFFFAOYSA-N
XLogP0.11
TPSA98.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyano-2-methyl-3-[3-(pyridin-2-ylamino)propyl]guanidine
CID 90667253
1-[2-[(2-chloro-1,3-thiazol-4-yl)methylamino]ethyl]-3-cyano-2-methylguanidine
CID 57273711
1-cyano-2-methyl-3-[4-(1,3-thiazol-4-yl)butyl]guanidine
CID 23330860
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)sulfanyl]ethyl]guanidine
CID 100961380
1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine
CID 54407518
1-cyano-2-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]guanidine
CID 54242987
1-cyano-2-methyl-3-[2-[2-(5-methyl-1H-imidazol-4-yl)ethylsulfanyl]ethyl]guanidine
CID 110182561
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 87207464
1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 54562880
1-[2-[(4-chloro-2-methylpyrimidin-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine
CID 54209434
1,3-dicyano-2-methylguanidine
CID 20806331
1-cyano-2-methyl-3-[2-[methyl(1,3-thiazol-2-yl)amino]ethyl]guanidine
CID 57193548

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-[3-[(4-methyl-1,3-oxazol-5-yl)methylamino]propyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[3-[(4-methyl-1,3-oxazol-5-yl)methylamino]propyl]guanidine (CID 57032802) is 1-cyano-2-methyl-3-[3-[(4-methyl-1,3-oxazol-5-yl)methylamino]propyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[3-[(4-methyl-1,3-oxazol-5-yl)methylamino]propyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[3-[(4-methyl-1,3-oxazol-5-yl)methylamino]propyl]guanidine is C/N=C(\NC#N)NCCCNCc1ocnc1C.
What is the InChIKey of 1-cyano-2-methyl-3-[3-[(4-methyl-1,3-oxazol-5-yl)methylamino]propyl]guanidine?
The InChIKey is QPSOVFDXXZKJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O/c1-9-10(18-8-17-9)6-14-4-3-5-15-11(13-2)16-7-12/h8,14H,3-6H2,1-2H3,(H2,13,15,16).
What are the key properties of 1-cyano-2-methyl-3-[3-[(4-methyl-1,3-oxazol-5-yl)methylamino]propyl]guanidine?
1-cyano-2-methyl-3-[3-[(4-methyl-1,3-oxazol-5-yl)methylamino]propyl]guanidine has a molecular weight of 250.31 g/mol, XLogP of 0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[3-[(4-methyl-1,3-oxazol-5-yl)methylamino]propyl]guanidine is sourced from PubChem (CID 57032802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).