tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate

C19H20N4O6 — CID 27662819

IUPACtert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H20N4O6/c1-19(2,3)29-18(26)20-14-8-4-6-12(10-14)16(24)21-22-17(25)13-7-5-9-15(11-13)23(27)28/h4-11H,1-3H3,(H,20,26)(H,21,24)(H,22,25)
InChIKeyZNTJWZJSWFZQLZ-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.02
Rot. Bonds4

About tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate

tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate (PubChem CID 27662819) has the molecular formula C19H20N4O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate
PubChem CID27662819
Molecular FormulaC19H20N4O6
Molecular Weight400.39 g/mol
Exact Mass400.14
IUPAC Nametert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H20N4O6/c1-19(2,3)29-18(26)20-14-8-4-6-12(10-14)16(24)21-22-17(25)13-7-5-9-15(11-13)23(27)28/h4-11H,1-3H3,(H,20,26)(H,21,24)(H,22,25)
InChIKeyZNTJWZJSWFZQLZ-UHFFFAOYSA-N
XLogP3.02
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoyl]phenyl]carbamate
CID 47089411
tert-butyl N-(3-nitroanilino)carbamate
CID 19085949
tert-butyl N-[3-(tert-butylcarbamoyl)phenyl]carbamate
CID 51204750
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid
CID 139196938
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
N-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide
CID 3108515
tert-butyl N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]carbamate
CID 9161852
propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate
CID 23849037

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate (CID 27662819) is tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate?
The InChIKey is ZNTJWZJSWFZQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6/c1-19(2,3)29-18(26)20-14-8-4-6-12(10-14)16(24)21-22-17(25)13-7-5-9-15(11-13)23(27)28/h4-11H,1-3H3,(H,20,26)(H,21,24)(H,22,25).
What are the key properties of tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate?
tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate has a molecular weight of 400.39 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 27662819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).