4-fluoro-N-(3-methoxypropyl)-N-methyl-5-(methylamino)-2-nitrobenzamide

C13H18FN3O4 — CID 63009858

IUPAC4-fluoro-N-(3-methoxypropyl)-N-methyl-5-(methylamino)-2-nitrobenzamide
SMILESCNc1cc(C(=O)N(C)CCCOC)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H18FN3O4/c1-15-11-7-9(12(17(19)20)8-10(11)14)13(18)16(2)5-4-6-21-3/h7-8,15H,4-6H2,1-3H3
InChIKeyDZBUVCNVPDMWAM-UHFFFAOYSA-N
MW299.30 g/mol
LogP1.88
Rot. Bonds7

About 4-fluoro-N-(3-methoxypropyl)-N-methyl-5-(methylamino)-2-nitrobenzamide

4-fluoro-N-(3-methoxypropyl)-N-methyl-5-(methylamino)-2-nitrobenzamide (PubChem CID 63009858) has the molecular formula C13H18FN3O4 and a molecular weight of 299.30 g/mol. Its IUPAC name is 4-fluoro-N-(3-methoxypropyl)-N-methyl-5-(methylamino)-2-nitrobenzamide.

Molecular Properties

Compound Name4-fluoro-N-(3-methoxypropyl)-N-methyl-5-(methylamino)-2-nitrobenzamide
PubChem CID63009858
Molecular FormulaC13H18FN3O4
Molecular Weight299.30 g/mol
Exact Mass299.13
IUPAC Name4-fluoro-N-(3-methoxypropyl)-N-methyl-5-(methylamino)-2-nitrobenzamide
SMILESCNc1cc(C(=O)N(C)CCCOC)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H18FN3O4/c1-15-11-7-9(12(17(19)20)8-10(11)14)13(18)16(2)5-4-6-21-3/h7-8,15H,4-6H2,1-3H3
InChIKeyDZBUVCNVPDMWAM-UHFFFAOYSA-N
XLogP1.88
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
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

4,5-difluoro-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide
CID 63008756
5-(ethylamino)-4-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitrobenzamide
CID 62176883
N-(2-cyanopropyl)-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 62180327
5-hydrazinyl-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide
CID 63007889
5-chloro-N-(3-methoxypropyl)-N-methyl-2-(methylamino)benzamide
CID 63010043
N-cyclopropyl-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 62168087
N-(cyclopropylmethyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62172044
4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 62170865
2-amino-6-fluoro-N-(3-methoxypropyl)-N-methyl-3-nitrobenzamide
CID 107123144
N-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62168697
N-cyclopropyl-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 55042740
4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide
CID 63962094

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-methoxypropyl)-N-methyl-5-(methylamino)-2-nitrobenzamide?
The IUPAC name of 4-fluoro-N-(3-methoxypropyl)-N-methyl-5-(methylamino)-2-nitrobenzamide (CID 63009858) is 4-fluoro-N-(3-methoxypropyl)-N-methyl-5-(methylamino)-2-nitrobenzamide.
What is the SMILES notation for 4-fluoro-N-(3-methoxypropyl)-N-methyl-5-(methylamino)-2-nitrobenzamide?
The canonical SMILES for 4-fluoro-N-(3-methoxypropyl)-N-methyl-5-(methylamino)-2-nitrobenzamide is CNc1cc(C(=O)N(C)CCCOC)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-N-(3-methoxypropyl)-N-methyl-5-(methylamino)-2-nitrobenzamide?
The InChIKey is DZBUVCNVPDMWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O4/c1-15-11-7-9(12(17(19)20)8-10(11)14)13(18)16(2)5-4-6-21-3/h7-8,15H,4-6H2,1-3H3.
What are the key properties of 4-fluoro-N-(3-methoxypropyl)-N-methyl-5-(methylamino)-2-nitrobenzamide?
4-fluoro-N-(3-methoxypropyl)-N-methyl-5-(methylamino)-2-nitrobenzamide has a molecular weight of 299.30 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-methoxypropyl)-N-methyl-5-(methylamino)-2-nitrobenzamide is sourced from PubChem (CID 63009858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).