N-(butylcarbamoyl)-2-(4-chloro-2-nitrophenoxy)acetamide

C13H16ClN3O5 — CID 27457451

IUPACN-(butylcarbamoyl)-2-(4-chloro-2-nitrophenoxy)acetamide
SMILESCCCCNC(=O)NC(=O)COc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O5/c1-2-3-6-15-13(19)16-12(18)8-22-11-5-4-9(14)7-10(11)17(20)21/h4-5,7H,2-3,6,8H2,1H3,(H2,15,16,18,19)
InChIKeyMTCNCALKURYNQK-UHFFFAOYSA-N
MW329.74 g/mol
LogP2.25
Rot. Bonds7

About N-(butylcarbamoyl)-2-(4-chloro-2-nitrophenoxy)acetamide

N-(butylcarbamoyl)-2-(4-chloro-2-nitrophenoxy)acetamide (PubChem CID 27457451) has the molecular formula C13H16ClN3O5 and a molecular weight of 329.74 g/mol. Its IUPAC name is N-(butylcarbamoyl)-2-(4-chloro-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(butylcarbamoyl)-2-(4-chloro-2-nitrophenoxy)acetamide
PubChem CID27457451
Molecular FormulaC13H16ClN3O5
Molecular Weight329.74 g/mol
Exact Mass329.08
IUPAC NameN-(butylcarbamoyl)-2-(4-chloro-2-nitrophenoxy)acetamide
SMILESCCCCNC(=O)NC(=O)COc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O5/c1-2-3-6-15-13(19)16-12(18)8-22-11-5-4-9(14)7-10(11)17(20)21/h4-5,7H,2-3,6,8H2,1H3,(H2,15,16,18,19)
InChIKeyMTCNCALKURYNQK-UHFFFAOYSA-N
XLogP2.25
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-butyl-2-(4-chloro-2-nitrophenoxy)acetamide
CID 7979841
N-(butylcarbamoyl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
CID 27323109
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(propylcarbamoyl)acetamide
CID 5123407
N-butyl-2-(4-formyl-2-nitrophenoxy)acetamide
CID 40691331
N-(3-ethoxypropylcarbamoyl)-2-(2-nitrophenoxy)acetamide
CID 4823165
2-(4-chloro-2-nitrophenoxy)-N-(4-chlorophenyl)acetamide
CID 7991150
[2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2504665
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
2-(4-chloro-2-nitrophenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 7991036
[2-(butylcarbamoylamino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8738375
N-(2-chloroethylcarbamoyl)-2-(2-nitrophenoxy)acetamide
CID 141350081
4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene
CID 46850457

Frequently Asked Questions

What is the IUPAC name of N-(butylcarbamoyl)-2-(4-chloro-2-nitrophenoxy)acetamide?
The IUPAC name of N-(butylcarbamoyl)-2-(4-chloro-2-nitrophenoxy)acetamide (CID 27457451) is N-(butylcarbamoyl)-2-(4-chloro-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-(butylcarbamoyl)-2-(4-chloro-2-nitrophenoxy)acetamide?
The canonical SMILES for N-(butylcarbamoyl)-2-(4-chloro-2-nitrophenoxy)acetamide is CCCCNC(=O)NC(=O)COc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(butylcarbamoyl)-2-(4-chloro-2-nitrophenoxy)acetamide?
The InChIKey is MTCNCALKURYNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O5/c1-2-3-6-15-13(19)16-12(18)8-22-11-5-4-9(14)7-10(11)17(20)21/h4-5,7H,2-3,6,8H2,1H3,(H2,15,16,18,19).
What are the key properties of N-(butylcarbamoyl)-2-(4-chloro-2-nitrophenoxy)acetamide?
N-(butylcarbamoyl)-2-(4-chloro-2-nitrophenoxy)acetamide has a molecular weight of 329.74 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butylcarbamoyl)-2-(4-chloro-2-nitrophenoxy)acetamide is sourced from PubChem (CID 27457451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).