N-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-2-oxoethyl]-3-nitrobenzamide

C22H27N5O4 — CID 46669398

IUPACN-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-2-oxoethyl]-3-nitrobenzamide
SMILESCCN1CCN(c2ccc(NC(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)cc2C)CC1
InChIInChI=1S/C22H27N5O4/c1-3-25-9-11-26(12-10-25)20-8-7-18(13-16(20)2)24-21(28)15-23-22(29)17-5-4-6-19(14-17)27(30)31/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyUAQBDYWDNBBSBM-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.41
Rot. Bonds7

About N-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 46669398) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID46669398
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC NameN-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-2-oxoethyl]-3-nitrobenzamide
SMILESCCN1CCN(c2ccc(NC(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)cc2C)CC1
InChIInChI=1S/C22H27N5O4/c1-3-25-9-11-26(12-10-25)20-8-7-18(13-16(20)2)24-21(28)15-23-22(29)17-5-4-6-19(14-17)27(30)31/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyUAQBDYWDNBBSBM-UHFFFAOYSA-N
XLogP2.41
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide
CID 27050616
N-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-3-nitrobenzamide
CID 26679344
2-[4-(2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 8726302
3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide
CID 26776908
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-2-(4-phenylphenyl)acetamide
CID 27050656
N-[2-[4-[(4-methylphenyl)sulfonylamino]anilino]-2-oxoethyl]-3-nitrobenzamide
CID 55346094
3-nitro-N-[2-oxo-2-(pyridin-3-ylamino)ethyl]benzamide
CID 26591854
3-nitro-N-[2-oxo-2-(piperidin-1-ylamino)ethyl]benzamide
CID 9271319
N-[2-(ethoxyamino)-2-oxoethyl]-3-nitrobenzamide
CID 134056434
3-[[2-[(3-nitrobenzoyl)amino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 24626073
N-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-nitrobenzamide
CID 46654836
N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 51150163

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-2-oxoethyl]-3-nitrobenzamide (CID 46669398) is N-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-2-oxoethyl]-3-nitrobenzamide is CCN1CCN(c2ccc(NC(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)cc2C)CC1.
What is the InChIKey of N-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is UAQBDYWDNBBSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-3-25-9-11-26(12-10-25)20-8-7-18(13-16(20)2)24-21(28)15-23-22(29)17-5-4-6-19(14-17)27(30)31/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,23,29)(H,24,28).
What are the key properties of N-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 425.49 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 46669398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).