N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-nitrobenzamide

C21H27N4O3+ — CID 7496380

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-nitrobenzamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)c2ccccc2[N+](=O)[O-])[NH+]2CCCC2)cc1
InChIInChI=1S/C21H26N4O3/c1-23(2)17-11-9-16(10-12-17)20(24-13-5-6-14-24)15-22-21(26)18-7-3-4-8-19(18)25(27)28/h3-4,7-12,20H,5-6,13-15H2,1-2H3,(H,22,26)/p+1/t20-/m1/s1
InChIKeyVDPYLEHIUGNHAK-HXUWFJFHSA-O
MW383.47 g/mol
LogP1.81
Rot. Bonds7

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-nitrobenzamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-nitrobenzamide (PubChem CID 7496380) has the molecular formula C21H27N4O3+ and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-nitrobenzamide
PubChem CID7496380
Molecular FormulaC21H27N4O3+
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-nitrobenzamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)c2ccccc2[N+](=O)[O-])[NH+]2CCCC2)cc1
InChIInChI=1S/C21H26N4O3/c1-23(2)17-11-9-16(10-12-17)20(24-13-5-6-14-24)15-22-21(26)18-7-3-4-8-19(18)25(27)28/h3-4,7-12,20H,5-6,13-15H2,1-2H3,(H,22,26)/p+1/t20-/m1/s1
InChIKeyVDPYLEHIUGNHAK-HXUWFJFHSA-O
XLogP1.81
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide
CID 7496217
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide
CID 90581439
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-nitrobenzamide
CID 7496286
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-nitrobenzamide
CID 7496507
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-methylbenzamide
CID 7496511
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]naphthalene-1-carboxamide
CID 7496865
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]furan-2-carboxamide
CID 7496461
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methyl-4-nitrobenzamide
CID 7496704
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 7497213
N-[2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide
CID 16889417
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide
CID 7496443
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,4-dimethoxybenzamide
CID 7496469

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-nitrobenzamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-nitrobenzamide (CID 7496380) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-nitrobenzamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-nitrobenzamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-nitrobenzamide is CN(C)c1ccc([C@@H](CNC(=O)c2ccccc2[N+](=O)[O-])[NH+]2CCCC2)cc1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-nitrobenzamide?
The InChIKey is VDPYLEHIUGNHAK-HXUWFJFHSA-O. The full InChI is InChI=1S/C21H26N4O3/c1-23(2)17-11-9-16(10-12-17)20(24-13-5-6-14-24)15-22-21(26)18-7-3-4-8-19(18)25(27)28/h3-4,7-12,20H,5-6,13-15H2,1-2H3,(H,22,26)/p+1/t20-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-nitrobenzamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-nitrobenzamide has a molecular weight of 383.47 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-nitrobenzamide is sourced from PubChem (CID 7496380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).