N-(4-methoxy-2-nitrophenyl)-3-(2-thiophen-2-ylpyrrolidin-1-yl)propanamide

C18H21N3O4S — CID 55521053

IUPACN-(4-methoxy-2-nitrophenyl)-3-(2-thiophen-2-ylpyrrolidin-1-yl)propanamide
SMILESCOc1ccc(NC(=O)CCN2CCCC2c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O4S/c1-25-13-6-7-14(16(12-13)21(23)24)19-18(22)8-10-20-9-2-4-15(20)17-5-3-11-26-17/h3,5-7,11-12,15H,2,4,8-10H2,1H3,(H,19,22)
InChIKeyDSBVHXIGISLTGL-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.83
Rot. Bonds7

About N-(4-methoxy-2-nitrophenyl)-3-(2-thiophen-2-ylpyrrolidin-1-yl)propanamide

N-(4-methoxy-2-nitrophenyl)-3-(2-thiophen-2-ylpyrrolidin-1-yl)propanamide (PubChem CID 55521053) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-3-(2-thiophen-2-ylpyrrolidin-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-3-(2-thiophen-2-ylpyrrolidin-1-yl)propanamide
PubChem CID55521053
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC NameN-(4-methoxy-2-nitrophenyl)-3-(2-thiophen-2-ylpyrrolidin-1-yl)propanamide
SMILESCOc1ccc(NC(=O)CCN2CCCC2c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O4S/c1-25-13-6-7-14(16(12-13)21(23)24)19-18(22)8-10-20-9-2-4-15(20)17-5-3-11-26-17/h3,5-7,11-12,15H,2,4,8-10H2,1H3,(H,19,22)
InChIKeyDSBVHXIGISLTGL-UHFFFAOYSA-N
XLogP3.83
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(2,4-dimethoxyphenyl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 17415661
N-(2,4-dimethoxyphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446731
methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate
CID 94488312
2-(2-ethylpiperidin-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 46800759
2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 51170949
N-cyclopropyl-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
CID 34187335
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
N-(2-methoxyphenyl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 17436135
N-(4-sulfamoylphenyl)-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
CID 30101437
ethyl (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533050
3-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 19553863
N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446683

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-3-(2-thiophen-2-ylpyrrolidin-1-yl)propanamide?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-3-(2-thiophen-2-ylpyrrolidin-1-yl)propanamide (CID 55521053) is N-(4-methoxy-2-nitrophenyl)-3-(2-thiophen-2-ylpyrrolidin-1-yl)propanamide.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-3-(2-thiophen-2-ylpyrrolidin-1-yl)propanamide?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-3-(2-thiophen-2-ylpyrrolidin-1-yl)propanamide is COc1ccc(NC(=O)CCN2CCCC2c2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-3-(2-thiophen-2-ylpyrrolidin-1-yl)propanamide?
The InChIKey is DSBVHXIGISLTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-25-13-6-7-14(16(12-13)21(23)24)19-18(22)8-10-20-9-2-4-15(20)17-5-3-11-26-17/h3,5-7,11-12,15H,2,4,8-10H2,1H3,(H,19,22).
What are the key properties of N-(4-methoxy-2-nitrophenyl)-3-(2-thiophen-2-ylpyrrolidin-1-yl)propanamide?
N-(4-methoxy-2-nitrophenyl)-3-(2-thiophen-2-ylpyrrolidin-1-yl)propanamide has a molecular weight of 375.45 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-3-(2-thiophen-2-ylpyrrolidin-1-yl)propanamide is sourced from PubChem (CID 55521053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).