3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide

C22H26N4O4 — CID 46441317

IUPAC3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
SMILESCCC(=O)Nc1ccc(C(C)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H26N4O4/c1-3-21(27)24-18-9-6-16(7-10-18)15(2)23-22(28)17-8-11-19(20(14-17)26(29)30)25-12-4-5-13-25/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyRLWMKQNUXXYIJW-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.03
Rot. Bonds7

About 3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide

3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 46441317) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
PubChem CID46441317
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
SMILESCCC(=O)Nc1ccc(C(C)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H26N4O4/c1-3-21(27)24-18-9-6-16(7-10-18)15(2)23-22(28)17-8-11-19(20(14-17)26(29)30)25-12-4-5-13-25/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyRLWMKQNUXXYIJW-UHFFFAOYSA-N
XLogP4.03
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.03
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-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
CID 60513340
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 55657645
4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
N-[(4-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103390
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7857955
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 25335791
N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 39862343
N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 110878190
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
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-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide (CID 46441317) is 3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide is CCC(=O)Nc1ccc(C(C)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is RLWMKQNUXXYIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-3-21(27)24-18-9-6-16(7-10-18)15(2)23-22(28)17-8-11-19(20(14-17)26(29)30)25-12-4-5-13-25/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,23,28)(H,24,27).
What are the key properties of 3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide?
3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 410.47 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 46441317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).