tert-butyl 2-(3-aminoanilino)imidazole-1-carboxylate

C14H18N4O2 — CID 21480485

IUPACtert-butyl 2-(3-aminoanilino)imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccnc1Nc1cccc(N)c1
InChIInChI=1S/C14H18N4O2/c1-14(2,3)20-13(19)18-8-7-16-12(18)17-11-6-4-5-10(15)9-11/h4-9H,15H2,1-3H3,(H,16,17)
InChIKeyJLTLIKCVXAEJSK-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.99
Rot. Bonds2

About tert-butyl 2-(3-aminoanilino)imidazole-1-carboxylate

tert-butyl 2-(3-aminoanilino)imidazole-1-carboxylate (PubChem CID 21480485) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is tert-butyl 2-(3-aminoanilino)imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-aminoanilino)imidazole-1-carboxylate
PubChem CID21480485
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Nametert-butyl 2-(3-aminoanilino)imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccnc1Nc1cccc(N)c1
InChIInChI=1S/C14H18N4O2/c1-14(2,3)20-13(19)18-8-7-16-12(18)17-11-6-4-5-10(15)9-11/h4-9H,15H2,1-3H3,(H,16,17)
InChIKeyJLTLIKCVXAEJSK-UHFFFAOYSA-N
XLogP2.99
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(3-aminoanilino)imidazole-1-carboxylate 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 2-(3-aminophenyl)pyrrole-1-carboxylate
CID 22461192
tert-butyl 2-bromoimidazole-1-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;methane;methyl 3-aminobenzoate
CID 159654108
tert-butyl 2-[2-(3-aminoanilino)-2-oxoethyl]sulfanylacetate
CID 116686812
tert-butyl 4-(3-aminophenyl)imidazole-1-carboxylate
CID 68839882
tert-butyl 2-formylimidazole-1-carboxylate
CID 23138513
N-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 28995366
tert-butyl 5-anilinoindole-1-carboxylate
CID 121362687
tert-butyl N-[3-[(5-aminopyrimidin-2-yl)amino]phenyl]carbamate
CID 90378489
tert-butyl 5-aminopyrrolo[2,3-b]pyridine-1-carboxylate
CID 152563693
tert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate
CID 171865401
tert-butyl 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]imidazole-1-carboxylate
CID 69028208
tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate
CID 89028394

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-aminoanilino)imidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-aminoanilino)imidazole-1-carboxylate (CID 21480485) is tert-butyl 2-(3-aminoanilino)imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-aminoanilino)imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-aminoanilino)imidazole-1-carboxylate is CC(C)(C)OC(=O)n1ccnc1Nc1cccc(N)c1.
What is the InChIKey of tert-butyl 2-(3-aminoanilino)imidazole-1-carboxylate?
The InChIKey is JLTLIKCVXAEJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-14(2,3)20-13(19)18-8-7-16-12(18)17-11-6-4-5-10(15)9-11/h4-9H,15H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl 2-(3-aminoanilino)imidazole-1-carboxylate?
tert-butyl 2-(3-aminoanilino)imidazole-1-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-aminoanilino)imidazole-1-carboxylate is sourced from PubChem (CID 21480485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).