2-nitro-N-pentyl-3-(propylamino)benzamide

C15H23N3O3 — CID 115548094

IUPAC2-nitro-N-pentyl-3-(propylamino)benzamide
SMILESCCCCCNC(=O)c1cccc(NCCC)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-3-5-6-11-17-15(19)12-8-7-9-13(16-10-4-2)14(12)18(20)21/h7-9,16H,3-6,10-11H2,1-2H3,(H,17,19)
InChIKeyXEGZOTWZMCBPGE-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.34
Rot. Bonds9

About 2-nitro-N-pentyl-3-(propylamino)benzamide

2-nitro-N-pentyl-3-(propylamino)benzamide (PubChem CID 115548094) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-nitro-N-pentyl-3-(propylamino)benzamide.

Molecular Properties

Compound Name2-nitro-N-pentyl-3-(propylamino)benzamide
PubChem CID115548094
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2-nitro-N-pentyl-3-(propylamino)benzamide
SMILESCCCCCNC(=O)c1cccc(NCCC)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-3-5-6-11-17-15(19)12-8-7-9-13(16-10-4-2)14(12)18(20)21/h7-9,16H,3-6,10-11H2,1-2H3,(H,17,19)
InChIKeyXEGZOTWZMCBPGE-UHFFFAOYSA-N
XLogP3.34
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.34
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

3-(methylamino)-2-nitro-N-pentylbenzamide
CID 115548093
N-hexyl-3-methyl-2-nitrobenzamide
CID 4603212
N-butan-2-yl-2-nitro-3-(propylamino)benzamide
CID 115548231
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-(ethylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide
CID 115549100
2-(ethylamino)-3-nitro-N-pentylbenzamide
CID 115936323
3-butylsulfanyl-2-nitro-N-propylaniline
CID 80883975
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333
3-(2-butoxyethylamino)-2-nitrobenzoic acid
CID 115542375
2-nitro-3-(propylamino)-N-(thiolan-3-yl)benzamide
CID 103064701
N-(4-amino-4-oxobutyl)-3-hydrazinyl-2-nitrobenzamide
CID 115549371

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-pentyl-3-(propylamino)benzamide?
The IUPAC name of 2-nitro-N-pentyl-3-(propylamino)benzamide (CID 115548094) is 2-nitro-N-pentyl-3-(propylamino)benzamide.
What is the SMILES notation for 2-nitro-N-pentyl-3-(propylamino)benzamide?
The canonical SMILES for 2-nitro-N-pentyl-3-(propylamino)benzamide is CCCCCNC(=O)c1cccc(NCCC)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-pentyl-3-(propylamino)benzamide?
The InChIKey is XEGZOTWZMCBPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-5-6-11-17-15(19)12-8-7-9-13(16-10-4-2)14(12)18(20)21/h7-9,16H,3-6,10-11H2,1-2H3,(H,17,19).
What are the key properties of 2-nitro-N-pentyl-3-(propylamino)benzamide?
2-nitro-N-pentyl-3-(propylamino)benzamide has a molecular weight of 293.37 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-pentyl-3-(propylamino)benzamide is sourced from PubChem (CID 115548094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).