N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide

C12H17N3O4 — CID 35513765

IUPACN-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCCCOC
InChIInChI=1S/C12H17N3O4/c1-13-11-5-4-9(15(17)18)8-10(11)12(16)14-6-3-7-19-2/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,16)
InChIKeyQWLHSHUNJUDWTQ-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.40
Rot. Bonds7

About N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide

N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide (PubChem CID 35513765) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide
PubChem CID35513765
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC NameN-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCCCOC
InChIInChI=1S/C12H17N3O4/c1-13-11-5-4-9(15(17)18)8-10(11)12(16)14-6-3-7-19-2/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,16)
InChIKeyQWLHSHUNJUDWTQ-UHFFFAOYSA-N
XLogP1.40
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.40
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

2-hydrazinyl-N-(3-methoxypropyl)-5-nitrobenzamide
CID 62241467
N-(3-cyclopropylpropyl)-2-(methylamino)-5-nitrobenzamide
CID 115635942
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
2-(methylamino)-N-[2-(2-methylpropoxy)ethyl]-5-nitrobenzamide
CID 115588576
N-[2-(2,2-difluoroethoxy)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 103097014
2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide
CID 115616666
N-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 46415800
2-hydrazinyl-5-nitro-N-(3-propoxypropyl)benzamide
CID 82941980
2-(methylamino)-N-(3-methylsulfinylbutyl)-5-nitrobenzamide
CID 115729431
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
2-amino-N-(3-ethoxypropyl)-5-nitrobenzamide
CID 22467524
N-(3-ethoxypropyl)-2-methoxy-5-nitrobenzamide
CID 27680733

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide?
The IUPAC name of N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide (CID 35513765) is N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide?
The canonical SMILES for N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide is CNc1ccc([N+](=O)[O-])cc1C(=O)NCCCOC.
What is the InChIKey of N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide?
The InChIKey is QWLHSHUNJUDWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-13-11-5-4-9(15(17)18)8-10(11)12(16)14-6-3-7-19-2/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,16).
What are the key properties of N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide?
N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide has a molecular weight of 267.28 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide is sourced from PubChem (CID 35513765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).