N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-nitrobenzamide

C22H29N5O3 — CID 7497193

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-nitrobenzamide
SMILESCN1CCN([C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C22H29N5O3/c1-24(2)19-8-4-17(5-9-19)21(26-14-12-25(3)13-15-26)16-23-22(28)18-6-10-20(11-7-18)27(29)30/h4-11,21H,12-16H2,1-3H3,(H,23,28)/t21-/m1/s1
InChIKeyFELHMCSCQXDDKB-OAQYLSRUSA-N
MW411.51 g/mol
LogP2.38
Rot. Bonds7

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-nitrobenzamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-nitrobenzamide (PubChem CID 7497193) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-nitrobenzamide
PubChem CID7497193
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-nitrobenzamide
SMILESCN1CCN([C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C22H29N5O3/c1-24(2)19-8-4-17(5-9-19)21(26-14-12-25(3)13-15-26)16-23-22(28)18-6-10-20(11-7-18)27(29)30/h4-11,21H,12-16H2,1-3H3,(H,23,28)/t21-/m1/s1
InChIKeyFELHMCSCQXDDKB-OAQYLSRUSA-N
XLogP2.38
TPSA81.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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

4-(dimethylamino)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 40952744
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide
CID 30774166
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide
CID 18583613
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide
CID 7639608
3-bromo-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 51629701
2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-nitrobenzamide
CID 43956078
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-methylpropanamide
CID 7497230
N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N-ethyloxamide
CID 18583687
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide
CID 7496508
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 43956751
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzamide
CID 7496900
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 43956934

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-nitrobenzamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-nitrobenzamide (CID 7497193) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-nitrobenzamide is CN1CCN([C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(N(C)C)cc2)CC1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-nitrobenzamide?
The InChIKey is FELHMCSCQXDDKB-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-24(2)19-8-4-17(5-9-19)21(26-14-12-25(3)13-15-26)16-23-22(28)18-6-10-20(11-7-18)27(29)30/h4-11,21H,12-16H2,1-3H3,(H,23,28)/t21-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-nitrobenzamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-nitrobenzamide has a molecular weight of 411.51 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 7497193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).