N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide

C22H27N5O4 — CID 7639608

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)N2CCCC2)cc1
InChIInChI=1S/C22H27N5O4/c1-25(2)18-9-5-16(6-10-18)20(26-13-3-4-14-26)15-23-21(28)22(29)24-17-7-11-19(12-8-17)27(30)31/h5-12,20H,3-4,13-15H2,1-2H3,(H,23,28)(H,24,29)/t20-/m1/s1
InChIKeyBIMLCIVVAOJLGO-HXUWFJFHSA-N
MW425.49 g/mol
LogP2.55
Rot. Bonds7

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide (PubChem CID 7639608) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide
PubChem CID7639608
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)N2CCCC2)cc1
InChIInChI=1S/C22H27N5O4/c1-25(2)18-9-5-16(6-10-18)20(26-13-3-4-14-26)15-23-21(28)22(29)24-17-7-11-19(12-8-17)27(30)31/h5-12,20H,3-4,13-15H2,1-2H3,(H,23,28)(H,24,29)/t20-/m1/s1
InChIKeyBIMLCIVVAOJLGO-HXUWFJFHSA-N
XLogP2.55
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.55
H-Bond Donors ≤ 52
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': 'diketo_group', '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

N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide
CID 18583613
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 18583594
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 7192257
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(4-nitrophenyl)oxamide
CID 18583744
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-ethoxyphenyl)oxamide
CID 18583616
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide
CID 30774166
N'-(4-nitrophenyl)-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932143
N'-(3-acetamidophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 41398247
[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-nitroanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639353
N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 7192437
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 41398259
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-nitrobenzamide
CID 7497193

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide (CID 7639608) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide is CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)N2CCCC2)cc1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide?
The InChIKey is BIMLCIVVAOJLGO-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-25(2)18-9-5-16(6-10-18)20(26-13-3-4-14-26)15-23-21(28)22(29)24-17-7-11-19(12-8-17)27(30)31/h5-12,20H,3-4,13-15H2,1-2H3,(H,23,28)(H,24,29)/t20-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide has a molecular weight of 425.49 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide is sourced from PubChem (CID 7639608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).