tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate

C16H26N4O4 — CID 70671905

IUPACtert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)N(N)c1cccc(N(N)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H26N4O4/c1-15(2,3)23-13(21)19(17)11-8-7-9-12(10-11)20(18)14(22)24-16(4,5)6/h7-10H,17-18H2,1-6H3
InChIKeyAUJXGWDWTNHZAZ-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.92
Rot. Bonds2

About tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate

tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate (PubChem CID 70671905) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate
PubChem CID70671905
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Nametert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)N(N)c1cccc(N(N)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H26N4O4/c1-15(2,3)23-13(21)19(17)11-8-7-9-12(10-11)20(18)14(22)24-16(4,5)6/h7-10H,17-18H2,1-6H3
InChIKeyAUJXGWDWTNHZAZ-UHFFFAOYSA-N
XLogP2.92
TPSA111.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
CID 101478873
tert-butyl N-amino-N-(4-methyl-3-sulfanylphenyl)carbamate
CID 174627624
tert-butyl N-amino-N-pyrimidin-5-ylcarbamate
CID 118992220
tert-butyl N-amino-N-[4-(hydroxymethyl)phenyl]carbamate
CID 101478872
tert-butyl N,N-bis(3-chlorophenyl)carbamate
CID 139244881
tert-butyl N-amino-N-[4-(5-chlorothiophen-2-yl)phenyl]carbamate
CID 68776987
tert-butyl N-(3-aminophenyl)-N-(methylamino)carbamate
CID 175309099
tert-butyl 3-[amino(methyl)amino]benzoate
CID 151677747
tert-butyl N-amino-N-(3-methyl-2-pyridinyl)carbamate
CID 173130501
tert-butyl N-(3-ethylphenyl)-N-methylcarbamate
CID 167076497
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-prop-1-ynylphenyl)carbamate
CID 155305013
tert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate
CID 102187327

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate (CID 70671905) is tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)N(N)c1cccc(N(N)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate?
The InChIKey is AUJXGWDWTNHZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-15(2,3)23-13(21)19(17)11-8-7-9-12(10-11)20(18)14(22)24-16(4,5)6/h7-10H,17-18H2,1-6H3.
What are the key properties of tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate?
tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate has a molecular weight of 338.41 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 70671905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).