N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide

C20H23N5O5 — CID 55843135

IUPACN-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H23N5O5/c1-15-5-6-18(25(29)30)14-19(15)21-20(26)7-8-22-9-11-23(12-10-22)16-3-2-4-17(13-16)24(27)28/h2-6,13-14H,7-12H2,1H3,(H,21,26)
InChIKeyOZRAPEOZULDAKL-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.96
Rot. Bonds7

About N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide

N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide (PubChem CID 55843135) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
PubChem CID55843135
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC NameN-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H23N5O5/c1-15-5-6-18(25(29)30)14-19(15)21-20(26)7-8-22-9-11-23(12-10-22)16-3-2-4-17(13-16)24(27)28/h2-6,13-14H,7-12H2,1H3,(H,21,26)
InChIKeyOZRAPEOZULDAKL-UHFFFAOYSA-N
XLogP2.96
TPSA121.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907912
3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide
CID 110899307
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8582945
N-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 33473802
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 33397551
N-(2-methyl-5-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 46628946
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
3-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 60500907
1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909354
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55856375
3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 111113845

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide (CID 55843135) is N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide?
The InChIKey is OZRAPEOZULDAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-15-5-6-18(25(29)30)14-19(15)21-20(26)7-8-22-9-11-23(12-10-22)16-3-2-4-17(13-16)24(27)28/h2-6,13-14H,7-12H2,1H3,(H,21,26).
What are the key properties of N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide?
N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide has a molecular weight of 413.43 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 55843135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).