N-ethyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-N-phenylbenzamide

C21H26N4O4 — CID 2960520

IUPACN-ethyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-N-phenylbenzamide
SMILESCCN(C(=O)c1cc([N+](=O)[O-])ccc1N1CCN(CCO)CC1)c1ccccc1
InChIInChI=1S/C21H26N4O4/c1-2-24(17-6-4-3-5-7-17)21(27)19-16-18(25(28)29)8-9-20(19)23-12-10-22(11-13-23)14-15-26/h3-9,16,26H,2,10-15H2,1H3
InChIKeyFGFYZSKOWIIDLM-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.38
Rot. Bonds7

About N-ethyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-N-phenylbenzamide

N-ethyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-N-phenylbenzamide (PubChem CID 2960520) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-ethyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-N-phenylbenzamide.

Molecular Properties

Compound NameN-ethyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-N-phenylbenzamide
PubChem CID2960520
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC NameN-ethyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-N-phenylbenzamide
SMILESCCN(C(=O)c1cc([N+](=O)[O-])ccc1N1CCN(CCO)CC1)c1ccccc1
InChIInChI=1S/C21H26N4O4/c1-2-24(17-6-4-3-5-7-17)21(27)19-16-18(25(28)29)8-9-20(19)23-12-10-22(11-13-23)14-15-26/h3-9,16,26H,2,10-15H2,1H3
InChIKeyFGFYZSKOWIIDLM-UHFFFAOYSA-N
XLogP2.38
TPSA90.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
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

[4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 78800198
3,4-dihydro-2H-quinolin-1-yl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl]methanone
CID 2990925
N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 102603226
N-ethyl-N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 110878608
3-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 47091000
methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
N'-methyl-5-nitro-N'-phenyl-2-pyrrolidin-1-ylbenzohydrazide
CID 9303539
N-hydroxy-5-nitro-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]benzamide
CID 73084633
N-ethyl-4-morpholin-4-yl-3-nitro-N-phenylbenzamide
CID 2959730
2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
CID 25360108
[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 61292274
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-N-phenylbenzamide?
The IUPAC name of N-ethyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-N-phenylbenzamide (CID 2960520) is N-ethyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-N-phenylbenzamide.
What is the SMILES notation for N-ethyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-N-phenylbenzamide?
The canonical SMILES for N-ethyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-N-phenylbenzamide is CCN(C(=O)c1cc([N+](=O)[O-])ccc1N1CCN(CCO)CC1)c1ccccc1.
What is the InChIKey of N-ethyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-N-phenylbenzamide?
The InChIKey is FGFYZSKOWIIDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-2-24(17-6-4-3-5-7-17)21(27)19-16-18(25(28)29)8-9-20(19)23-12-10-22(11-13-23)14-15-26/h3-9,16,26H,2,10-15H2,1H3.
What are the key properties of N-ethyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-N-phenylbenzamide?
N-ethyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-N-phenylbenzamide has a molecular weight of 398.46 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-N-phenylbenzamide is sourced from PubChem (CID 2960520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).