tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate

C13H19N3O2 — CID 4228091

IUPACtert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)16-8-9-4-6-10(7-5-9)11(14)15/h4-7H,8H2,1-3H3,(H3,14,15)(H,16,17)
InChIKeyARUMMNTYOXBYCC-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.00
Rot. Bonds3

About tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate

tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate (PubChem CID 4228091) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate
PubChem CID4228091
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nametert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)16-8-9-4-6-10(7-5-9)11(14)15/h4-7H,8H2,1-3H3,(H3,14,15)(H,16,17)
InChIKeyARUMMNTYOXBYCC-UHFFFAOYSA-N
XLogP2.00
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate (CID 4228091) is tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate is [H]/N=C(\N)c1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate?
The InChIKey is ARUMMNTYOXBYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)16-8-9-4-6-10(7-5-9)11(14)15/h4-7H,8H2,1-3H3,(H3,14,15)(H,16,17).
What are the key properties of tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate?
tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate has a molecular weight of 249.31 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate is sourced from PubChem (CID 4228091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).