tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate

C14H21N3O4 — CID 68628570

IUPACtert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(C(=O)OC(C)(C)C)c1ccc(N)cc1
InChIInChI=1S/C14H21N3O4/c1-5-20-12(18)16-17(13(19)21-14(2,3)4)11-8-6-10(15)7-9-11/h6-9H,5,15H2,1-4H3,(H,16,18)
InChIKeyZINDGWXZVGDNMH-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.67
Rot. Bonds2

About tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate

tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate (PubChem CID 68628570) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate
PubChem CID68628570
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nametert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(C(=O)OC(C)(C)C)c1ccc(N)cc1
InChIInChI=1S/C14H21N3O4/c1-5-20-12(18)16-17(13(19)21-14(2,3)4)11-8-6-10(15)7-9-11/h6-9H,5,15H2,1-4H3,(H,16,18)
InChIKeyZINDGWXZVGDNMH-UHFFFAOYSA-N
XLogP2.67
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(ethoxycarbonylamino)carbamate
CID 87522165
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate
CID 59754625
ethyl N-(ethoxycarbonylamino)-N-(4-hydroxy-3-methoxyphenyl)carbamate
CID 101228986
tert-butyl N-[4-[4-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]phenyl]-N-(4-aminophenyl)carbamate
CID 142297581
tert-butyl N-(ethoxycarbonylamino)-N-(methoxycarbonylamino)carbamate
CID 151133145
tert-butyl N-[2-(4-amino-N-methylsulfanylanilino)ethyl]-N-methylcarbamate
CID 155431664
tert-butyl N-[4-(2-methoxyethoxyiminomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 87290838
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate
CID 176836274
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-quinoxalin-6-ylcarbamate
CID 155304905
ethyl N-[(4-aminophenyl)-propylsulfamoyl]carbamate
CID 114461735
tert-butyl N-[4-(dimethylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134129739
tert-butyl N-(6-hexyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 15457951

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate?
The IUPAC name of tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate (CID 68628570) is tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate.
What is the SMILES notation for tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate?
The canonical SMILES for tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate is CCOC(=O)NN(C(=O)OC(C)(C)C)c1ccc(N)cc1.
What is the InChIKey of tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate?
The InChIKey is ZINDGWXZVGDNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-5-20-12(18)16-17(13(19)21-14(2,3)4)11-8-6-10(15)7-9-11/h6-9H,5,15H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate?
tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate has a molecular weight of 295.34 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate is sourced from PubChem (CID 68628570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).