4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride

C19H24ClN5O3 — CID 119447833

IUPAC4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
SMILESCl.O=C(NCCN1CCNCC1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N5O3.ClH/c25-19(21-10-13-23-11-8-20-9-12-23)15-6-7-17(18(14-15)24(26)27)22-16-4-2-1-3-5-16;/h1-7,14,20,22H,8-13H2,(H,21,25);1H
InChIKeyUXMGPFVFOPYHDA-UHFFFAOYSA-N
MW405.89 g/mol
LogP2.40
Rot. Bonds7

About 4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride

4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride (PubChem CID 119447833) has the molecular formula C19H24ClN5O3 and a molecular weight of 405.89 g/mol. Its IUPAC name is 4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
PubChem CID119447833
Molecular FormulaC19H24ClN5O3
Molecular Weight405.89 g/mol
Exact Mass405.16
IUPAC Name4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
SMILESCl.O=C(NCCN1CCNCC1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N5O3.ClH/c25-19(21-10-13-23-11-8-20-9-12-23)15-6-7-17(18(14-15)24(26)27)22-16-4-2-1-3-5-16;/h1-7,14,20,22H,8-13H2,(H,21,25);1H
InChIKeyUXMGPFVFOPYHDA-UHFFFAOYSA-N
XLogP2.40
TPSA99.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 52.40
H-Bond Donors ≤ 53
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

4-anilino-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119393332
3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447275
4-anilino-3-nitrobenzoic acid
CID 3824366
methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate
CID 60592651
3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride
CID 119391857
4-benzamido-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447831
4-methyl-3-(phenylcarbamoylamino)-N-(2-piperazin-1-ylethyl)benzamide
CID 119448778
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
3-benzamido-4-methyl-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447939
4-anilino-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-nitrobenzamide
CID 56562552
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide
CID 119445361
(4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637991

Frequently Asked Questions

What is the IUPAC name of 4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride?
The IUPAC name of 4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride (CID 119447833) is 4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride?
The canonical SMILES for 4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride is Cl.O=C(NCCN1CCNCC1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride?
The InChIKey is UXMGPFVFOPYHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3.ClH/c25-19(21-10-13-23-11-8-20-9-12-23)15-6-7-17(18(14-15)24(26)27)22-16-4-2-1-3-5-16;/h1-7,14,20,22H,8-13H2,(H,21,25);1H.
What are the key properties of 4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride?
4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride has a molecular weight of 405.89 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 119447833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).