N-[3-(cyclopropylamino)propyl]-2-fluoro-3-methyl-5-nitrobenzamide

C14H18FN3O3 — CID 103297688

IUPACN-[3-(cyclopropylamino)propyl]-2-fluoro-3-methyl-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)NCCCNC2CC2)c1F
InChIInChI=1S/C14H18FN3O3/c1-9-7-11(18(20)21)8-12(13(9)15)14(19)17-6-2-5-16-10-3-4-10/h7-8,10,16H,2-6H2,1H3,(H,17,19)
InChIKeyWLUAMUZEBUMPJE-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.91
Rot. Bonds7

About N-[3-(cyclopropylamino)propyl]-2-fluoro-3-methyl-5-nitrobenzamide

N-[3-(cyclopropylamino)propyl]-2-fluoro-3-methyl-5-nitrobenzamide (PubChem CID 103297688) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is N-[3-(cyclopropylamino)propyl]-2-fluoro-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(cyclopropylamino)propyl]-2-fluoro-3-methyl-5-nitrobenzamide
PubChem CID103297688
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC NameN-[3-(cyclopropylamino)propyl]-2-fluoro-3-methyl-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)NCCCNC2CC2)c1F
InChIInChI=1S/C14H18FN3O3/c1-9-7-11(18(20)21)8-12(13(9)15)14(19)17-6-2-5-16-10-3-4-10/h7-8,10,16H,2-6H2,1H3,(H,17,19)
InChIKeyWLUAMUZEBUMPJE-UHFFFAOYSA-N
XLogP1.91
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide
CID 103297310
N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297273
2-fluoro-3-methyl-N-(4-methylcyclohexyl)-5-nitrobenzamide
CID 103297073
2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide
CID 103297088
N-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297255
N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297364
2-fluoro-3-methyl-N-[(3-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 107412478
2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide
CID 103297090
N-(3,3-dimethylcyclopentyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297633
2-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-3-methyl-5-nitrobenzamide
CID 103297778
2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
CID 103297676
2-fluoro-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide
CID 106027988

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylamino)propyl]-2-fluoro-3-methyl-5-nitrobenzamide?
The IUPAC name of N-[3-(cyclopropylamino)propyl]-2-fluoro-3-methyl-5-nitrobenzamide (CID 103297688) is N-[3-(cyclopropylamino)propyl]-2-fluoro-3-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[3-(cyclopropylamino)propyl]-2-fluoro-3-methyl-5-nitrobenzamide?
The canonical SMILES for N-[3-(cyclopropylamino)propyl]-2-fluoro-3-methyl-5-nitrobenzamide is Cc1cc([N+](=O)[O-])cc(C(=O)NCCCNC2CC2)c1F.
What is the InChIKey of N-[3-(cyclopropylamino)propyl]-2-fluoro-3-methyl-5-nitrobenzamide?
The InChIKey is WLUAMUZEBUMPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-9-7-11(18(20)21)8-12(13(9)15)14(19)17-6-2-5-16-10-3-4-10/h7-8,10,16H,2-6H2,1H3,(H,17,19).
What are the key properties of N-[3-(cyclopropylamino)propyl]-2-fluoro-3-methyl-5-nitrobenzamide?
N-[3-(cyclopropylamino)propyl]-2-fluoro-3-methyl-5-nitrobenzamide has a molecular weight of 295.31 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylamino)propyl]-2-fluoro-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 103297688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).