2-[(1-methoxy-3-methylbutan-2-ylidene)amino]guanidine

C7H16N4O — CID 79005504

IUPAC2-[(1-methoxy-3-methylbutan-2-ylidene)amino]guanidine
SMILESCOCC(=NN=C(N)N)C(C)C
InChIInChI=1S/C7H16N4O/c1-5(2)6(4-12-3)10-11-7(8)9/h5H,4H2,1-3H3,(H4,8,9,11)
InChIKeyPFDFLVBTUYNWPQ-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.08
Rot. Bonds4

About 2-[(1-methoxy-3-methylbutan-2-ylidene)amino]guanidine

2-[(1-methoxy-3-methylbutan-2-ylidene)amino]guanidine (PubChem CID 79005504) has the molecular formula C7H16N4O and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-[(1-methoxy-3-methylbutan-2-ylidene)amino]guanidine.

Molecular Properties

Compound Name2-[(1-methoxy-3-methylbutan-2-ylidene)amino]guanidine
PubChem CID79005504
Molecular FormulaC7H16N4O
Molecular Weight172.23 g/mol
Exact Mass172.13
IUPAC Name2-[(1-methoxy-3-methylbutan-2-ylidene)amino]guanidine
SMILESCOCC(=NN=C(N)N)C(C)C
InChIInChI=1S/C7H16N4O/c1-5(2)6(4-12-3)10-11-7(8)9/h5H,4H2,1-3H3,(H4,8,9,11)
InChIKeyPFDFLVBTUYNWPQ-UHFFFAOYSA-N
XLogP-0.08
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-(1-Methoxybutan-2-ylideneamino)guanidine
CID 77037770
2-(4-Methoxybutan-2-ylideneamino)guanidine
CID 77060038
2-[(1-Cyclopropyl-2-methoxyethylidene)amino]guanidine
CID 80130497
2-[(E)-(3-methoxy-3-methylbutan-2-ylidene)amino]guanidine
CID 133619823

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methoxy-3-methylbutan-2-ylidene)amino]guanidine?
The IUPAC name of 2-[(1-methoxy-3-methylbutan-2-ylidene)amino]guanidine (CID 79005504) is 2-[(1-methoxy-3-methylbutan-2-ylidene)amino]guanidine.
What is the SMILES notation for 2-[(1-methoxy-3-methylbutan-2-ylidene)amino]guanidine?
The canonical SMILES for 2-[(1-methoxy-3-methylbutan-2-ylidene)amino]guanidine is COCC(=NN=C(N)N)C(C)C.
What is the InChIKey of 2-[(1-methoxy-3-methylbutan-2-ylidene)amino]guanidine?
The InChIKey is PFDFLVBTUYNWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4O/c1-5(2)6(4-12-3)10-11-7(8)9/h5H,4H2,1-3H3,(H4,8,9,11).
What are the key properties of 2-[(1-methoxy-3-methylbutan-2-ylidene)amino]guanidine?
2-[(1-methoxy-3-methylbutan-2-ylidene)amino]guanidine has a molecular weight of 172.23 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methoxy-3-methylbutan-2-ylidene)amino]guanidine is sourced from PubChem (CID 79005504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).