2-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]propanamide

C21H25N3O3 — CID 57020394

IUPAC2-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]propanamide
SMILESCC(C(=O)N[C@H](CN1CCCC1)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O3/c1-16(18-11-5-6-12-20(18)24(26)27)21(25)22-19(15-23-13-7-8-14-23)17-9-3-2-4-10-17/h2-6,9-12,16,19H,7-8,13-15H2,1H3,(H,22,25)/t16?,19-/m1/s1
InChIKeyJGKAVADIBMBPRH-LRTDYKAYSA-N
MW367.45 g/mol
LogP3.65
Rot. Bonds7

About 2-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]propanamide

2-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]propanamide (PubChem CID 57020394) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]propanamide.

Molecular Properties

Compound Name2-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]propanamide
PubChem CID57020394
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]propanamide
SMILESCC(C(=O)N[C@H](CN1CCCC1)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O3/c1-16(18-11-5-6-12-20(18)24(26)27)21(25)22-19(15-23-13-7-8-14-23)17-9-3-2-4-10-17/h2-6,9-12,16,19H,7-8,13-15H2,1H3,(H,22,25)/t16?,19-/m1/s1
InChIKeyJGKAVADIBMBPRH-LRTDYKAYSA-N
XLogP3.65
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
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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Related Compounds

2-(2-nitrophenyl)-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 42948492
2,2-diphenyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 57190770
2-(2-aminophenyl)-N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 57221970
2,2-dimethyl-N-[1-oxo-1-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]propan-2-yl]propanamide
CID 134050112
1-(1-hydroxypropan-2-yl)-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 110892901
2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 115663609
3-methyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-4-nitrobenzamide
CID 9148512
1-benzyl-3-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]urea
CID 51727871
4-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1-phenyl-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 78892196
(E)-N-methyl-5-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]pent-4-enamide
CID 10275254
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
N-[(1R)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrrolidine-1-carboxamide
CID 95267786

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]propanamide?
The IUPAC name of 2-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]propanamide (CID 57020394) is 2-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]propanamide.
What is the SMILES notation for 2-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]propanamide?
The canonical SMILES for 2-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]propanamide is CC(C(=O)N[C@H](CN1CCCC1)c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]propanamide?
The InChIKey is JGKAVADIBMBPRH-LRTDYKAYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-16(18-11-5-6-12-20(18)24(26)27)21(25)22-19(15-23-13-7-8-14-23)17-9-3-2-4-10-17/h2-6,9-12,16,19H,7-8,13-15H2,1H3,(H,22,25)/t16?,19-/m1/s1.
What are the key properties of 2-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]propanamide?
2-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]propanamide has a molecular weight of 367.45 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]propanamide is sourced from PubChem (CID 57020394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).