tert-butyl N-[[amino-(4-methoxyphenyl)methylidene]amino]carbamate

C13H19N3O3 — CID 57363286

IUPACtert-butyl N-[[amino-(4-methoxyphenyl)methylidene]amino]carbamate
SMILESCOc1ccc(C(N)=NNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H19N3O3/c1-13(2,3)19-12(17)16-15-11(14)9-5-7-10(18-4)8-6-9/h5-8H,1-4H3,(H2,14,15)(H,16,17)
InChIKeyWHRFEIUNYJDICR-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.84
Rot. Bonds3

About tert-butyl N-[[amino-(4-methoxyphenyl)methylidene]amino]carbamate

tert-butyl N-[[amino-(4-methoxyphenyl)methylidene]amino]carbamate (PubChem CID 57363286) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is tert-butyl N-[[amino-(4-methoxyphenyl)methylidene]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[amino-(4-methoxyphenyl)methylidene]amino]carbamate
PubChem CID57363286
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nametert-butyl N-[[amino-(4-methoxyphenyl)methylidene]amino]carbamate
SMILESCOc1ccc(C(N)=NNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H19N3O3/c1-13(2,3)19-12(17)16-15-11(14)9-5-7-10(18-4)8-6-9/h5-8H,1-4H3,(H2,14,15)(H,16,17)
InChIKeyWHRFEIUNYJDICR-UHFFFAOYSA-N
XLogP1.84
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze tert-butyl N-[[amino-(4-methoxyphenyl)methylidene]amino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino]carbamate
CID 56604348
tert-butyl N-[(Z)-[amino-(4-methylphenyl)methylidene]amino]carbamate
CID 50998868
tert-butyl N-[[amino-(4-chlorophenyl)methylidene]amino]carbamate
CID 57364795
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino]urea
CID 23274048
tert-butyl (NZ)-N-[amino-(4-methoxyphenyl)methylidene]carbamate
CID 82480855
tert-butyl N-[(Z)-[amino-(3-chloro-4-fluorophenyl)methylidene]amino]carbamate
CID 50998939
tert-butyl N-(4-methoxybenzoyl)carbamate
CID 14221825
4-methoxy-N'-(methylamino)benzenecarboximidamide
CID 88906808
tert-butyl N-[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino]carbamate
CID 57366785
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
tert-butyl N-[3-deuterio-2-(4-methoxyphenyl)prop-2-enyl]carbamate
CID 16687001

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[amino-(4-methoxyphenyl)methylidene]amino]carbamate?
The IUPAC name of tert-butyl N-[[amino-(4-methoxyphenyl)methylidene]amino]carbamate (CID 57363286) is tert-butyl N-[[amino-(4-methoxyphenyl)methylidene]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[amino-(4-methoxyphenyl)methylidene]amino]carbamate?
The canonical SMILES for tert-butyl N-[[amino-(4-methoxyphenyl)methylidene]amino]carbamate is COc1ccc(C(N)=NNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[amino-(4-methoxyphenyl)methylidene]amino]carbamate?
The InChIKey is WHRFEIUNYJDICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2,3)19-12(17)16-15-11(14)9-5-7-10(18-4)8-6-9/h5-8H,1-4H3,(H2,14,15)(H,16,17).
What are the key properties of tert-butyl N-[[amino-(4-methoxyphenyl)methylidene]amino]carbamate?
tert-butyl N-[[amino-(4-methoxyphenyl)methylidene]amino]carbamate has a molecular weight of 265.31 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[amino-(4-methoxyphenyl)methylidene]amino]carbamate is sourced from PubChem (CID 57363286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).