tert-butyl N-(2-amino-4-carbamoyl-6-methoxyanilino)carbamate

C13H20N4O4 — CID 155456522

IUPACtert-butyl N-(2-amino-4-carbamoyl-6-methoxyanilino)carbamate
SMILESCOc1cc(C(N)=O)cc(N)c1NNC(=O)OC(C)(C)C
InChIInChI=1S/C13H20N4O4/c1-13(2,3)21-12(19)17-16-10-8(14)5-7(11(15)18)6-9(10)20-4/h5-6,16H,14H2,1-4H3,(H2,15,18)(H,17,19)
InChIKeyJLFDXJYOEZSCCD-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.23
Rot. Bonds4

About tert-butyl N-(2-amino-4-carbamoyl-6-methoxyanilino)carbamate

tert-butyl N-(2-amino-4-carbamoyl-6-methoxyanilino)carbamate (PubChem CID 155456522) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is tert-butyl N-(2-amino-4-carbamoyl-6-methoxyanilino)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-amino-4-carbamoyl-6-methoxyanilino)carbamate
PubChem CID155456522
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Nametert-butyl N-(2-amino-4-carbamoyl-6-methoxyanilino)carbamate
SMILESCOc1cc(C(N)=O)cc(N)c1NNC(=O)OC(C)(C)C
InChIInChI=1S/C13H20N4O4/c1-13(2,3)21-12(19)17-16-10-8(14)5-7(11(15)18)6-9(10)20-4/h5-6,16H,14H2,1-4H3,(H2,15,18)(H,17,19)
InChIKeyJLFDXJYOEZSCCD-UHFFFAOYSA-N
XLogP1.23
TPSA128.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate
CID 148838118
methyl 3-amino-5-methoxy-4-(methylamino)benzoate
CID 129205768
methyl 3-amino-4-(ethylamino)-5-methoxybenzoate
CID 129231428
3,5-diamino-4-(2,2-dimethylpropanoylamino)benzamide
CID 144909740
tert-butyl N-[2,6-dimethyl-4-(trifluoromethyl)anilino]carbamate
CID 172557804
tert-butyl N-[(3-amino-4-hydroxybenzoyl)amino]carbamate
CID 67765806
tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599
tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]carbamate
CID 16740549
tert-butyl N-(4-formyl-2,6-dimethoxyphenyl)carbamate
CID 84812097
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591
tert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate
CID 131997583
3-amino-5-methoxy-4-morpholin-4-ylbenzamide
CID 166624983

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-amino-4-carbamoyl-6-methoxyanilino)carbamate?
The IUPAC name of tert-butyl N-(2-amino-4-carbamoyl-6-methoxyanilino)carbamate (CID 155456522) is tert-butyl N-(2-amino-4-carbamoyl-6-methoxyanilino)carbamate.
What is the SMILES notation for tert-butyl N-(2-amino-4-carbamoyl-6-methoxyanilino)carbamate?
The canonical SMILES for tert-butyl N-(2-amino-4-carbamoyl-6-methoxyanilino)carbamate is COc1cc(C(N)=O)cc(N)c1NNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-amino-4-carbamoyl-6-methoxyanilino)carbamate?
The InChIKey is JLFDXJYOEZSCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-13(2,3)21-12(19)17-16-10-8(14)5-7(11(15)18)6-9(10)20-4/h5-6,16H,14H2,1-4H3,(H2,15,18)(H,17,19).
What are the key properties of tert-butyl N-(2-amino-4-carbamoyl-6-methoxyanilino)carbamate?
tert-butyl N-(2-amino-4-carbamoyl-6-methoxyanilino)carbamate has a molecular weight of 296.33 g/mol, XLogP of 1.23, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-amino-4-carbamoyl-6-methoxyanilino)carbamate is sourced from PubChem (CID 155456522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).