3-(N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide

C21H25N5O4 — CID 34690444

IUPAC3-(N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide
SMILESNC(=O)CCN(C(=O)CN1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C21H25N5O4/c22-20(27)10-11-25(17-6-2-1-3-7-17)21(28)16-23-12-14-24(15-13-23)18-8-4-5-9-19(18)26(29)30/h1-9H,10-16H2,(H2,22,27)
InChIKeyAVQNSWDMWOSUDK-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.63
Rot. Bonds8

About 3-(N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide

3-(N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide (PubChem CID 34690444) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-(N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide.

Molecular Properties

Compound Name3-(N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide
PubChem CID34690444
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name3-(N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide
SMILESNC(=O)CCN(C(=O)CN1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C21H25N5O4/c22-20(27)10-11-25(17-6-2-1-3-7-17)21(28)16-23-12-14-24(15-13-23)18-8-4-5-9-19(18)26(29)30/h1-9H,10-16H2,(H2,22,27)
InChIKeyAVQNSWDMWOSUDK-UHFFFAOYSA-N
XLogP1.63
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-fluoro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide
CID 46662570
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 27310596
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 37324858
butyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate
CID 78821425
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
N-(1-cyanocyclohexyl)-N-methyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 38063405
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 24526568
N-cyclopentyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 17396044
N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 112800026
3-amino-N-(3-amino-3-oxopropyl)-N-phenylpropanamide
CID 119275160
2-[1-(2-nitrophenyl)piperidin-3-yl]acetamide
CID 133355894

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide?
The IUPAC name of 3-(N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide (CID 34690444) is 3-(N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide.
What is the SMILES notation for 3-(N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide?
The canonical SMILES for 3-(N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide is NC(=O)CCN(C(=O)CN1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccccc1.
What is the InChIKey of 3-(N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide?
The InChIKey is AVQNSWDMWOSUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c22-20(27)10-11-25(17-6-2-1-3-7-17)21(28)16-23-12-14-24(15-13-23)18-8-4-5-9-19(18)26(29)30/h1-9H,10-16H2,(H2,22,27).
What are the key properties of 3-(N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide?
3-(N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide has a molecular weight of 411.46 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide is sourced from PubChem (CID 34690444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).