2-iodo-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide

C20H22IN3O3 — CID 60622919

IUPAC2-iodo-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide
SMILESCc1ccc(C(CNC(=O)c2ccc([N+](=O)[O-])cc2I)N2CCCC2)cc1
InChIInChI=1S/C20H22IN3O3/c1-14-4-6-15(7-5-14)19(23-10-2-3-11-23)13-22-20(25)17-9-8-16(24(26)27)12-18(17)21/h4-9,12,19H,2-3,10-11,13H2,1H3,(H,22,25)
InChIKeyMUBKXCDRAUEEIR-UHFFFAOYSA-N
MW479.32 g/mol
LogP4.07
Rot. Bonds6

About 2-iodo-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide

2-iodo-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide (PubChem CID 60622919) has the molecular formula C20H22IN3O3 and a molecular weight of 479.32 g/mol. Its IUPAC name is 2-iodo-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-iodo-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide
PubChem CID60622919
Molecular FormulaC20H22IN3O3
Molecular Weight479.32 g/mol
Exact Mass479.07
IUPAC Name2-iodo-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide
SMILESCc1ccc(C(CNC(=O)c2ccc([N+](=O)[O-])cc2I)N2CCCC2)cc1
InChIInChI=1S/C20H22IN3O3/c1-14-4-6-15(7-5-14)19(23-10-2-3-11-23)13-22-20(25)17-9-8-16(24(26)27)12-18(17)21/h4-9,12,19H,2-3,10-11,13H2,1H3,(H,22,25)
InChIKeyMUBKXCDRAUEEIR-UHFFFAOYSA-N
XLogP4.07
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.32
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide
CID 7496508
2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-nitrobenzamide
CID 43956078
2-chloro-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 17011550
2-[[2-(4-methylphenyl)-2-piperidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone
CID 110830131
N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-chlorobenzamide;hydrochloride
CID 52984776
2-iodo-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide
CID 60621704
2-fluoro-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 34951537
2-fluoro-N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 34951546
N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35180369
N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]thiophene-2-carboxamide
CID 35181299
3-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43842823
N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,4-dimethylbenzamide
CID 25486072

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide?
The IUPAC name of 2-iodo-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide (CID 60622919) is 2-iodo-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide.
What is the SMILES notation for 2-iodo-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide?
The canonical SMILES for 2-iodo-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide is Cc1ccc(C(CNC(=O)c2ccc([N+](=O)[O-])cc2I)N2CCCC2)cc1.
What is the InChIKey of 2-iodo-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide?
The InChIKey is MUBKXCDRAUEEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN3O3/c1-14-4-6-15(7-5-14)19(23-10-2-3-11-23)13-22-20(25)17-9-8-16(24(26)27)12-18(17)21/h4-9,12,19H,2-3,10-11,13H2,1H3,(H,22,25).
What are the key properties of 2-iodo-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide?
2-iodo-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide has a molecular weight of 479.32 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide is sourced from PubChem (CID 60622919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).