3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide

C21H24N4O4 — CID 3307696

IUPAC3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
SMILESCCC(=O)Nc1ccc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H24N4O4/c1-2-20(26)22-16-7-9-17(10-8-16)23-21(27)15-6-11-18(19(14-15)25(28)29)24-12-4-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3,(H,22,26)(H,23,27)
InChIKeyBVDYQOAXNHWYIA-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.19
Rot. Bonds6

About 3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide

3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide (PubChem CID 3307696) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide.

Molecular Properties

Compound Name3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
PubChem CID3307696
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
SMILESCCC(=O)Nc1ccc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H24N4O4/c1-2-20(26)22-16-7-9-17(10-8-16)23-21(27)15-6-11-18(19(14-15)25(28)29)24-12-4-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3,(H,22,26)(H,23,27)
InChIKeyBVDYQOAXNHWYIA-UHFFFAOYSA-N
XLogP4.19
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
CID 46441317
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 39862343
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17115682
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
S-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56529802
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17115685

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide?
The IUPAC name of 3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide (CID 3307696) is 3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide.
What is the SMILES notation for 3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide?
The canonical SMILES for 3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide is CCC(=O)Nc1ccc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide?
The InChIKey is BVDYQOAXNHWYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-2-20(26)22-16-7-9-17(10-8-16)23-21(27)15-6-11-18(19(14-15)25(28)29)24-12-4-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide?
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide has a molecular weight of 396.45 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide is sourced from PubChem (CID 3307696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).