N-(2-butoxyethyl)-5-(methylamino)-2-nitrobenzamide

C14H21N3O4 — CID 62177960

IUPACN-(2-butoxyethyl)-5-(methylamino)-2-nitrobenzamide
SMILESCCCCOCCNC(=O)c1cc(NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-3-4-8-21-9-7-16-14(18)12-10-11(15-2)5-6-13(12)17(19)20/h5-6,10,15H,3-4,7-9H2,1-2H3,(H,16,18)
InChIKeyQUUDJQJOGRQUKS-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.18
Rot. Bonds9

About N-(2-butoxyethyl)-5-(methylamino)-2-nitrobenzamide

N-(2-butoxyethyl)-5-(methylamino)-2-nitrobenzamide (PubChem CID 62177960) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-(2-butoxyethyl)-5-(methylamino)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-butoxyethyl)-5-(methylamino)-2-nitrobenzamide
PubChem CID62177960
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC NameN-(2-butoxyethyl)-5-(methylamino)-2-nitrobenzamide
SMILESCCCCOCCNC(=O)c1cc(NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-3-4-8-21-9-7-16-14(18)12-10-11(15-2)5-6-13(12)17(19)20/h5-6,10,15H,3-4,7-9H2,1-2H3,(H,16,18)
InChIKeyQUUDJQJOGRQUKS-UHFFFAOYSA-N
XLogP2.18
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.18
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

5-amino-N-(2-butoxyethyl)-2-nitrobenzamide
CID 62186340
5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide
CID 62174870
5-(methylamino)-N-(3-methylsulfonylpropyl)-2-nitrobenzamide
CID 62181569
5-hydrazinyl-2-nitro-N-pentylbenzamide
CID 55052453
N-(2-cyclopentylethyl)-5-(methylamino)-2-nitrobenzamide
CID 62180578
N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide
CID 82780869
N-(cyclopentylmethyl)-5-(methylamino)-2-nitrobenzamide
CID 62168648
N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide
CID 60877547
N-(2-ethoxy-2-methylpropyl)-5-(methylamino)-2-nitrobenzamide
CID 114944100
N-cyclopropyl-5-(methylamino)-2-nitrobenzamide
CID 62172017
5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide
CID 114297884
N-(2-butoxyethyl)-4-(methylamino)pyridine-2-carboxamide
CID 62177424

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyethyl)-5-(methylamino)-2-nitrobenzamide?
The IUPAC name of N-(2-butoxyethyl)-5-(methylamino)-2-nitrobenzamide (CID 62177960) is N-(2-butoxyethyl)-5-(methylamino)-2-nitrobenzamide.
What is the SMILES notation for N-(2-butoxyethyl)-5-(methylamino)-2-nitrobenzamide?
The canonical SMILES for N-(2-butoxyethyl)-5-(methylamino)-2-nitrobenzamide is CCCCOCCNC(=O)c1cc(NC)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-butoxyethyl)-5-(methylamino)-2-nitrobenzamide?
The InChIKey is QUUDJQJOGRQUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-3-4-8-21-9-7-16-14(18)12-10-11(15-2)5-6-13(12)17(19)20/h5-6,10,15H,3-4,7-9H2,1-2H3,(H,16,18).
What are the key properties of N-(2-butoxyethyl)-5-(methylamino)-2-nitrobenzamide?
N-(2-butoxyethyl)-5-(methylamino)-2-nitrobenzamide has a molecular weight of 295.34 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-5-(methylamino)-2-nitrobenzamide is sourced from PubChem (CID 62177960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).