N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-nitrobenzamide

C21H25N3O3 — CID 125042570

IUPACN-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-nitrobenzamide
SMILESC[C@H]1CCCN(c2ccc([C@@H](C)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)C1
InChIInChI=1S/C21H25N3O3/c1-15-5-4-12-23(14-15)19-10-8-17(9-11-19)16(2)22-21(25)18-6-3-7-20(13-18)24(26)27/h3,6-11,13,15-16H,4-5,12,14H2,1-2H3,(H,22,25)/t15-,16+/m0/s1
InChIKeyWACZLZGECKDMNE-JKSUJKDBSA-N
MW367.45 g/mol
LogP4.32
Rot. Bonds5

About N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-nitrobenzamide

N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-nitrobenzamide (PubChem CID 125042570) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-nitrobenzamide
PubChem CID125042570
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-nitrobenzamide
SMILESC[C@H]1CCCN(c2ccc([C@@H](C)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)C1
InChIInChI=1S/C21H25N3O3/c1-15-5-4-12-23(14-15)19-10-8-17(9-11-19)16(2)22-21(25)18-6-3-7-20(13-18)24(26)27/h3,6-11,13,15-16H,4-5,12,14H2,1-2H3,(H,22,25)/t15-,16+/m0/s1
InChIKeyWACZLZGECKDMNE-JKSUJKDBSA-N
XLogP4.32
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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

3-(dimethylsulfamoyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125076333
3-(dimethylsulfamoyl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 100626406
3-(dimethylsulfamoyl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 100626425
N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(methylsulfamoyl)benzamide
CID 100622287
N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]pyridine-3-carboxamide
CID 100629639
N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide
CID 125043990
N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide
CID 125042587
4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125042505
3,5-dimethoxy-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 132657563
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-nitrobenzamide
CID 99994784
N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide
CID 1324309

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-nitrobenzamide?
The IUPAC name of N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-nitrobenzamide (CID 125042570) is N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-nitrobenzamide is C[C@H]1CCCN(c2ccc([C@@H](C)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)C1.
What is the InChIKey of N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-nitrobenzamide?
The InChIKey is WACZLZGECKDMNE-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-15-5-4-12-23(14-15)19-10-8-17(9-11-19)16(2)22-21(25)18-6-3-7-20(13-18)24(26)27/h3,6-11,13,15-16H,4-5,12,14H2,1-2H3,(H,22,25)/t15-,16+/m0/s1.
What are the key properties of N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-nitrobenzamide?
N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-nitrobenzamide has a molecular weight of 367.45 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 125042570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).