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

C20H26ClN5O3 — CID 119393332

IUPAC4-anilino-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
SMILESCl.O=C(NCCCN1CCNCC1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H25N5O3.ClH/c26-20(22-9-4-12-24-13-10-21-11-14-24)16-7-8-18(19(15-16)25(27)28)23-17-5-2-1-3-6-17;/h1-3,5-8,15,21,23H,4,9-14H2,(H,22,26);1H
InChIKeyXZYOWYVWZITCOT-UHFFFAOYSA-N
MW419.91 g/mol
LogP2.79
Rot. Bonds8

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

4-anilino-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride (PubChem CID 119393332) has the molecular formula C20H26ClN5O3 and a molecular weight of 419.91 g/mol. Its IUPAC name is 4-anilino-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-anilino-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
PubChem CID119393332
Molecular FormulaC20H26ClN5O3
Molecular Weight419.91 g/mol
Exact Mass419.17
IUPAC Name4-anilino-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
SMILESCl.O=C(NCCCN1CCNCC1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H25N5O3.ClH/c26-20(22-9-4-12-24-13-10-21-11-14-24)16-7-8-18(19(15-16)25(27)28)23-17-5-2-1-3-6-17;/h1-3,5-8,15,21,23H,4,9-14H2,(H,22,26);1H
InChIKeyXZYOWYVWZITCOT-UHFFFAOYSA-N
XLogP2.79
TPSA99.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447833
3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride
CID 119391857
methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate
CID 60592651
4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide
CID 119394209
3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447275
4-anilino-3-nitrobenzoic acid
CID 3824366
N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 27032497
2-methyl-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119391123
4-anilino-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-nitrobenzamide
CID 55720906
4-phenyl-N-(4-piperazin-1-ylbutyl)benzamide
CID 144947702
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
N-[3-oxo-3-(3-piperazin-1-ylpropylamino)propyl]naphthalene-2-carboxamide;hydrochloride
CID 119393815

Frequently Asked Questions

What is the IUPAC name of 4-anilino-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride?
The IUPAC name of 4-anilino-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride (CID 119393332) is 4-anilino-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for 4-anilino-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for 4-anilino-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride is Cl.O=C(NCCCN1CCNCC1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-anilino-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride?
The InChIKey is XZYOWYVWZITCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3.ClH/c26-20(22-9-4-12-24-13-10-21-11-14-24)16-7-8-18(19(15-16)25(27)28)23-17-5-2-1-3-6-17;/h1-3,5-8,15,21,23H,4,9-14H2,(H,22,26);1H.
What are the key properties of 4-anilino-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride?
4-anilino-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride has a molecular weight of 419.91 g/mol, XLogP of 2.79, 8 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-(3-piperazin-1-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 119393332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).