N-methyl-2-(3-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide

C21H25N3O3 — CID 10316899

IUPACN-methyl-2-(3-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
SMILESCN(C(=O)Cc1cccc([N+](=O)[O-])c1)[C@H](CN1CCCC1)c1ccccc1
InChIInChI=1S/C21H25N3O3/c1-22(21(25)15-17-8-7-11-19(14-17)24(26)27)20(16-23-12-5-6-13-23)18-9-3-2-4-10-18/h2-4,7-11,14,20H,5-6,12-13,15-16H2,1H3/t20-/m1/s1
InChIKeyBETSPOMRBAOPQA-HXUWFJFHSA-N
MW367.45 g/mol
LogP3.43
Rot. Bonds7

About N-methyl-2-(3-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide

N-methyl-2-(3-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 10316899) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-methyl-2-(3-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-(3-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
PubChem CID10316899
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-methyl-2-(3-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
SMILESCN(C(=O)Cc1cccc([N+](=O)[O-])c1)[C@H](CN1CCCC1)c1ccccc1
InChIInChI=1S/C21H25N3O3/c1-22(21(25)15-17-8-7-11-19(14-17)24(26)27)20(16-23-12-5-6-13-23)18-9-3-2-4-10-18/h2-4,7-11,14,20H,5-6,12-13,15-16H2,1H3/t20-/m1/s1
InChIKeyBETSPOMRBAOPQA-HXUWFJFHSA-N
XLogP3.43
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide?
The IUPAC name of N-methyl-2-(3-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide (CID 10316899) is N-methyl-2-(3-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide.
What is the SMILES notation for N-methyl-2-(3-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide?
The canonical SMILES for N-methyl-2-(3-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide is CN(C(=O)Cc1cccc([N+](=O)[O-])c1)[C@H](CN1CCCC1)c1ccccc1.
What is the InChIKey of N-methyl-2-(3-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide?
The InChIKey is BETSPOMRBAOPQA-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-22(21(25)15-17-8-7-11-19(14-17)24(26)27)20(16-23-12-5-6-13-23)18-9-3-2-4-10-18/h2-4,7-11,14,20H,5-6,12-13,15-16H2,1H3/t20-/m1/s1.
What are the key properties of N-methyl-2-(3-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide?
N-methyl-2-(3-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide has a molecular weight of 367.45 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 10316899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).