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

C14H21ClN3O3+ — CID 8699198

IUPACtert-butyl-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]azanium
SMILESCC(C)(C)[NH2+]CCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20ClN3O3/c1-14(2,3)17-8-4-7-16-13(19)10-5-6-11(15)12(9-10)18(20)21/h5-6,9,17H,4,7-8H2,1-3H3,(H,16,19)/p+1
InChIKeyALLCXNXTHCDTGG-UHFFFAOYSA-O
MW314.79 g/mol
LogP1.73
Rot. Bonds6

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

tert-butyl-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]azanium (PubChem CID 8699198) has the molecular formula C14H21ClN3O3+ and a molecular weight of 314.79 g/mol. Its IUPAC name is tert-butyl-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]azanium.

Molecular Properties

Compound Nametert-butyl-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]azanium
PubChem CID8699198
Molecular FormulaC14H21ClN3O3+
Molecular Weight314.79 g/mol
Exact Mass314.13
IUPAC Nametert-butyl-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]azanium
SMILESCC(C)(C)[NH2+]CCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20ClN3O3/c1-14(2,3)17-8-4-7-16-13(19)10-5-6-11(15)12(9-10)18(20)21/h5-6,9,17H,4,7-8H2,1-3H3,(H,16,19)/p+1
InChIKeyALLCXNXTHCDTGG-UHFFFAOYSA-O
XLogP1.73
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 51.73
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

4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
CID 106235410
tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium
CID 9089828
6-[(4-chloro-3-nitrobenzoyl)amino]hexanoic acid
CID 103602649
4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 60668587
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide
CID 9048961
4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide
CID 16571869
4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide
CID 16889873
4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 51232675
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]azanium?
The IUPAC name of tert-butyl-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]azanium (CID 8699198) is tert-butyl-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]azanium.
What is the SMILES notation for tert-butyl-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]azanium?
The canonical SMILES for tert-butyl-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]azanium is CC(C)(C)[NH2+]CCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]azanium?
The InChIKey is ALLCXNXTHCDTGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20ClN3O3/c1-14(2,3)17-8-4-7-16-13(19)10-5-6-11(15)12(9-10)18(20)21/h5-6,9,17H,4,7-8H2,1-3H3,(H,16,19)/p+1.
What are the key properties of tert-butyl-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]azanium?
tert-butyl-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]azanium has a molecular weight of 314.79 g/mol, XLogP of 1.73, 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-chloro-3-nitrobenzoyl)amino]propyl]azanium is sourced from PubChem (CID 8699198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).