2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide

C20H22ClFN4O3 — CID 42224976

IUPAC2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide
SMILESO=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H22ClFN4O3/c21-19-14-17(26(28)29)6-7-18(19)20(27)23-8-1-9-24-10-12-25(13-11-24)16-4-2-15(22)3-5-16/h2-7,14H,1,8-13H2,(H,23,27)
InChIKeyBJIJSHOVFIYDJH-UHFFFAOYSA-N
MW420.87 g/mol
LogP3.33
Rot. Bonds7

About 2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide

2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide (PubChem CID 42224976) has the molecular formula C20H22ClFN4O3 and a molecular weight of 420.87 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide
PubChem CID42224976
Molecular FormulaC20H22ClFN4O3
Molecular Weight420.87 g/mol
Exact Mass420.14
IUPAC Name2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide
SMILESO=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H22ClFN4O3/c21-19-14-17(26(28)29)6-7-18(19)20(27)23-8-1-9-24-10-12-25(13-11-24)16-4-2-15(22)3-5-16/h2-7,14H,1,8-13H2,(H,23,27)
InChIKeyBJIJSHOVFIYDJH-UHFFFAOYSA-N
XLogP3.33
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-chloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluorobenzamide
CID 42273465
2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide
CID 16889747
2-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 42266962
2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 16889539
2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide
CID 3752106
2-chloro-4-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 34841380
2,4-dichloro-5-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 33136012
3-(4-nitrophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide
CID 53357470
N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119405869
N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide
CID 3111269
N-(2-chloro-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 2082970
2-chloro-4-nitro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 4500361

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide (CID 42224976) is 2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide is O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide?
The InChIKey is BJIJSHOVFIYDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O3/c21-19-14-17(26(28)29)6-7-18(19)20(27)23-8-1-9-24-10-12-25(13-11-24)16-4-2-15(22)3-5-16/h2-7,14H,1,8-13H2,(H,23,27).
What are the key properties of 2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide?
2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide has a molecular weight of 420.87 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide is sourced from PubChem (CID 42224976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).