N-[1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide

C21H23N3O5 — CID 78779296

IUPACN-[1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(C2CCCN2C(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H23N3O5/c1-14(22-20(25)16-5-3-6-17(13-16)24(27)28)21(26)23-12-4-7-19(23)15-8-10-18(29-2)11-9-15/h3,5-6,8-11,13-14,19H,4,7,12H2,1-2H3,(H,22,25)
InChIKeyAKVJEDUAOOHEON-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.09
Rot. Bonds6

About N-[1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide

N-[1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 78779296) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID78779296
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(C2CCCN2C(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H23N3O5/c1-14(22-20(25)16-5-3-6-17(13-16)24(27)28)21(26)23-12-4-7-19(23)15-8-10-18(29-2)11-9-15/h3,5-6,8-11,13-14,19H,4,7,12H2,1-2H3,(H,22,25)
InChIKeyAKVJEDUAOOHEON-UHFFFAOYSA-N
XLogP3.09
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(3-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 119377800
N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 94825191
N-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutan-2-yl]benzamide
CID 46635876
N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9255540
3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide
CID 41264601
N-[1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119373398
(2S)-2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 94143800
2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 47173608
N-[1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55564684
N-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51155108
2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine
CID 46266484
(2R)-2-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119270091

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 78779296) is N-[1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide is COc1ccc(C2CCCN2C(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is AKVJEDUAOOHEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-14(22-20(25)16-5-3-6-17(13-16)24(27)28)21(26)23-12-4-7-19(23)15-8-10-18(29-2)11-9-15/h3,5-6,8-11,13-14,19H,4,7,12H2,1-2H3,(H,22,25).
What are the key properties of N-[1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 397.43 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 78779296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).