N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-4-nitrobenzamide

C21H22ClN3O4 — CID 22322246

IUPACN-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-4-nitrobenzamide
SMILESO=C(NCCN1CCC(C(=O)c2ccc(Cl)cc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22ClN3O4/c22-18-5-1-15(2-6-18)20(26)16-9-12-24(13-10-16)14-11-23-21(27)17-3-7-19(8-4-17)25(28)29/h1-8,16H,9-14H2,(H,23,27)
InChIKeySGGCUGPPYADYEG-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.57
Rot. Bonds7

About N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-4-nitrobenzamide

N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-4-nitrobenzamide (PubChem CID 22322246) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-4-nitrobenzamide
PubChem CID22322246
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC NameN-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-4-nitrobenzamide
SMILESO=C(NCCN1CCC(C(=O)c2ccc(Cl)cc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22ClN3O4/c22-18-5-1-15(2-6-18)20(26)16-9-12-24(13-10-16)14-11-23-21(27)17-3-7-19(8-4-17)25(28)29/h1-8,16H,9-14H2,(H,23,27)
InChIKeySGGCUGPPYADYEG-UHFFFAOYSA-N
XLogP3.57
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chlorophenyl)-[1-[2-[(4-nitrophenyl)methylamino]ethyl]piperidin-4-yl]methanone
CID 22322316
N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]cyclohexanecarboxamide
CID 22322231
N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-3-methoxybenzamide
CID 22322400
[1-(2-amino-1,1-dideuterioethyl)piperidin-4-yl]-(4-nitrophenyl)methanone
CID 10516798
N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
CID 139801554
4-(4-nitrophenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide
CID 126577390
N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 22322270
4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]benzamide
CID 42266927
N-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 2678141
3-chloro-4-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 82778500
N-[(4-chlorophenyl)methyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide
CID 1301555
3-chloro-N-[2-(4-methoxypiperidin-1-yl)ethyl]-4-nitrobenzamide
CID 75478760

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-4-nitrobenzamide (CID 22322246) is N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-4-nitrobenzamide is O=C(NCCN1CCC(C(=O)c2ccc(Cl)cc2)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-4-nitrobenzamide?
The InChIKey is SGGCUGPPYADYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c22-18-5-1-15(2-6-18)20(26)16-9-12-24(13-10-16)14-11-23-21(27)17-3-7-19(8-4-17)25(28)29/h1-8,16H,9-14H2,(H,23,27).
What are the key properties of N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-4-nitrobenzamide?
N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-4-nitrobenzamide has a molecular weight of 415.88 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-4-nitrobenzamide is sourced from PubChem (CID 22322246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).