tert-butyl N-(3-carbamimidoyl-5-methylphenyl)carbamate

C13H19N3O2 — CID 130720350

IUPACtert-butyl N-(3-carbamimidoyl-5-methylphenyl)carbamate
SMILES[H]/N=C(\N)c1cc(C)cc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H19N3O2/c1-8-5-9(11(14)15)7-10(6-8)16-12(17)18-13(2,3)4/h5-7H,1-4H3,(H3,14,15)(H,16,17)
InChIKeyKNHKBTHDFCKZLW-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl N-(3-carbamimidoyl-5-methylphenyl)carbamate

tert-butyl N-(3-carbamimidoyl-5-methylphenyl)carbamate (PubChem CID 130720350) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl N-(3-carbamimidoyl-5-methylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-carbamimidoyl-5-methylphenyl)carbamate
PubChem CID130720350
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nametert-butyl N-(3-carbamimidoyl-5-methylphenyl)carbamate
SMILES[H]/N=C(\N)c1cc(C)cc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H19N3O2/c1-8-5-9(11(14)15)7-10(6-8)16-12(17)18-13(2,3)4/h5-7H,1-4H3,(H3,14,15)(H,16,17)
InChIKeyKNHKBTHDFCKZLW-UHFFFAOYSA-N
XLogP2.63
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.63
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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Related Compounds

tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl N-(3-hydroxy-5-methylphenyl)carbamate
CID 22033548
tert-butyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 65143138
tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345
1,3-bis(3-bromo-5-carbamimidoylphenyl)urea;hydrochloride
CID 44522050
tert-butyl N-(4-amino-3,5-diiodophenyl)carbamate
CID 15273422
tert-butyl N-[(2R)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440788
tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440786
tert-butyl N-(4-amino-3-cyano-5-methylphenyl)carbamate
CID 82013863
2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 80688637
methyl 2-(4-carbamimidoylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 163226410

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-carbamimidoyl-5-methylphenyl)carbamate?
The IUPAC name of tert-butyl N-(3-carbamimidoyl-5-methylphenyl)carbamate (CID 130720350) is tert-butyl N-(3-carbamimidoyl-5-methylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-carbamimidoyl-5-methylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(3-carbamimidoyl-5-methylphenyl)carbamate is [H]/N=C(\N)c1cc(C)cc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-(3-carbamimidoyl-5-methylphenyl)carbamate?
The InChIKey is KNHKBTHDFCKZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8-5-9(11(14)15)7-10(6-8)16-12(17)18-13(2,3)4/h5-7H,1-4H3,(H3,14,15)(H,16,17).
What are the key properties of tert-butyl N-(3-carbamimidoyl-5-methylphenyl)carbamate?
tert-butyl N-(3-carbamimidoyl-5-methylphenyl)carbamate has a molecular weight of 249.31 g/mol, XLogP of 2.63, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-carbamimidoyl-5-methylphenyl)carbamate is sourced from PubChem (CID 130720350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).