tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium

C14H22N3O3+ — CID 9089828

IUPACtert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium
SMILESCC(C)(C)[NH2+]CCCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)16-10-4-9-15-13(18)11-5-7-12(8-6-11)17(19)20/h5-8,16H,4,9-10H2,1-3H3,(H,15,18)/p+1
InChIKeyFFWDESUTPAGONN-UHFFFAOYSA-O
MW280.35 g/mol
LogP1.08
Rot. Bonds6

About tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium

tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium (PubChem CID 9089828) has the molecular formula C14H22N3O3+ and a molecular weight of 280.35 g/mol. Its IUPAC name is tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium.

Molecular Properties

Compound Nametert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium
PubChem CID9089828
Molecular FormulaC14H22N3O3+
Molecular Weight280.35 g/mol
Exact Mass280.17
IUPAC Nametert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium
SMILESCC(C)(C)[NH2+]CCCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)16-10-4-9-15-13(18)11-5-7-12(8-6-11)17(19)20/h5-8,16H,4,9-10H2,1-3H3,(H,15,18)/p+1
InChIKeyFFWDESUTPAGONN-UHFFFAOYSA-O
XLogP1.08
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]azanium
CID 8699198
CID 23358530
CID 23358530
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
4-nitro-N-(3-silylpropyl)benzamide
CID 123594916
sodium 4-[(4-nitrobenzoyl)amino]butanoate
CID 133269640
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
N-[3-(diethylamino)propyl]-4-nitrobenzamide
CID 3278137
tert-butyl-[3-[(4-phenoxybenzoyl)amino]propyl]azanium
CID 9089830
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316
tert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate
CID 47028678
2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid
CID 81370083
N-(2-ethylsulfonylethyl)-4-nitrobenzamide
CID 51108652

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium?
The IUPAC name of tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium (CID 9089828) is tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium.
What is the SMILES notation for tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium?
The canonical SMILES for tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium is CC(C)(C)[NH2+]CCCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium?
The InChIKey is FFWDESUTPAGONN-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,3)16-10-4-9-15-13(18)11-5-7-12(8-6-11)17(19)20/h5-8,16H,4,9-10H2,1-3H3,(H,15,18)/p+1.
What are the key properties of tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium?
tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium has a molecular weight of 280.35 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium is sourced from PubChem (CID 9089828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).