4-chloro-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-2-nitrobenzamide

C21H24ClN3O3 — CID 60551622

IUPAC4-chloro-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-2-nitrobenzamide
SMILESCC1CCN(C(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c2ccccc2)CC1
InChIInChI=1S/C21H24ClN3O3/c1-15-9-11-24(12-10-15)20(16-5-3-2-4-6-16)14-23-21(26)18-8-7-17(22)13-19(18)25(27)28/h2-8,13,15,20H,9-12,14H2,1H3,(H,23,26)
InChIKeyIIQGAEWTNZQXED-UHFFFAOYSA-N
MW401.89 g/mol
LogP4.45
Rot. Bonds6

About 4-chloro-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-2-nitrobenzamide

4-chloro-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-2-nitrobenzamide (PubChem CID 60551622) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-2-nitrobenzamide
PubChem CID60551622
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name4-chloro-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-2-nitrobenzamide
SMILESCC1CCN(C(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c2ccccc2)CC1
InChIInChI=1S/C21H24ClN3O3/c1-15-9-11-24(12-10-15)20(16-5-3-2-4-6-16)14-23-21(26)18-8-7-17(22)13-19(18)25(27)28/h2-8,13,15,20H,9-12,14H2,1H3,(H,23,26)
InChIKeyIIQGAEWTNZQXED-UHFFFAOYSA-N
XLogP4.45
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-fluoro-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzamide
CID 112504562
5-(4-chlorophenyl)-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-1,2-oxazole-3-carboxamide
CID 17016180
4-chloro-N-(2-hydroxy-1-phenylethyl)-2-nitrobenzamide
CID 110931048
2,4-dichloro-N-(2-morpholin-4-yl-2-phenylethyl)benzamide
CID 46578639
3-methyl-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzamide
CID 112504560
4-chloro-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 8781620
4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 8798745
2,3,4-trifluoro-5-nitro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 110312897
N-[2-(4-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]propanamide
CID 112504355
4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81479371
N-[2-(4-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]butanamide
CID 112504356
4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-nitrobenzamide
CID 111334974

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-2-nitrobenzamide (CID 60551622) is 4-chloro-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-2-nitrobenzamide is CC1CCN(C(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c2ccccc2)CC1.
What is the InChIKey of 4-chloro-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-2-nitrobenzamide?
The InChIKey is IIQGAEWTNZQXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-15-9-11-24(12-10-15)20(16-5-3-2-4-6-16)14-23-21(26)18-8-7-17(22)13-19(18)25(27)28/h2-8,13,15,20H,9-12,14H2,1H3,(H,23,26).
What are the key properties of 4-chloro-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-2-nitrobenzamide?
4-chloro-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-2-nitrobenzamide has a molecular weight of 401.89 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-2-nitrobenzamide is sourced from PubChem (CID 60551622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).