tert-butyl 5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate

C15H26N4O3 — CID 139574464

IUPACtert-butyl 5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate
SMILESCN(N)Cc1cnc(C2CCOCC2)n1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N4O3/c1-15(2,3)22-14(20)19-12(10-18(4)16)9-17-13(19)11-5-7-21-8-6-11/h9,11H,5-8,10,16H2,1-4H3
InChIKeyPAMZKCUXOJHQSW-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.87
Rot. Bonds3

About tert-butyl 5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate

tert-butyl 5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate (PubChem CID 139574464) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is tert-butyl 5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate
PubChem CID139574464
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Nametert-butyl 5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate
SMILESCN(N)Cc1cnc(C2CCOCC2)n1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N4O3/c1-15(2,3)22-14(20)19-12(10-18(4)16)9-17-13(19)11-5-7-21-8-6-11/h9,11H,5-8,10,16H2,1-4H3
InChIKeyPAMZKCUXOJHQSW-UHFFFAOYSA-N
XLogP1.87
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate (CID 139574464) is tert-butyl 5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate is CN(N)Cc1cnc(C2CCOCC2)n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate?
The InChIKey is PAMZKCUXOJHQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-15(2,3)22-14(20)19-12(10-18(4)16)9-17-13(19)11-5-7-21-8-6-11/h9,11H,5-8,10,16H2,1-4H3.
What are the key properties of tert-butyl 5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate?
tert-butyl 5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate has a molecular weight of 310.40 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate is sourced from PubChem (CID 139574464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).