2-[(4-bromophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-5-carboxamide

C25H30BrN3O2 — CID 44603236

IUPAC2-[(4-bromophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-5-carboxamide
SMILESCC1CCCCN1CCCNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(Br)cc1)C2
InChIInChI=1S/C25H30BrN3O2/c1-18-5-2-3-13-28(18)14-4-12-27-24(30)20-8-9-21-17-29(25(31)23(21)15-20)16-19-6-10-22(26)11-7-19/h6-11,15,18H,2-5,12-14,16-17H2,1H3,(H,27,30)
InChIKeyJELNMKFEDCBYMF-UHFFFAOYSA-N
MW484.44 g/mol
LogP4.60
Rot. Bonds7

About 2-[(4-bromophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-5-carboxamide

2-[(4-bromophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-5-carboxamide (PubChem CID 44603236) has the molecular formula C25H30BrN3O2 and a molecular weight of 484.44 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-5-carboxamide
PubChem CID44603236
Molecular FormulaC25H30BrN3O2
Molecular Weight484.44 g/mol
Exact Mass483.15
IUPAC Name2-[(4-bromophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-5-carboxamide
SMILESCC1CCCCN1CCCNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(Br)cc1)C2
InChIInChI=1S/C25H30BrN3O2/c1-18-5-2-3-13-28(18)14-4-12-27-24(30)20-8-9-21-17-29(25(31)23(21)15-20)16-19-6-10-22(26)11-7-19/h6-11,15,18H,2-5,12-14,16-17H2,1H3,(H,27,30)
InChIKeyJELNMKFEDCBYMF-UHFFFAOYSA-N
XLogP4.60
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;2-[(4-methylphenyl)methyl]-3-oxo-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]-1H-isoindole-5-carboxamide
CID 143924112
4-bromo-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 7998756
3,4-dichloro-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9473209
2-[(4-iodophenyl)methyl]-6-[1-[3-(2-propan-2-ylpiperidin-1-yl)propylamino]ethenyl]-3H-isoindol-1-one
CID 89110444
2-(4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
CID 9473131
3-bromo-5-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 104851771
4-hydroxy-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 103956294
4-amino-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 38989093
2-[(3-methoxyphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-dioxoisoindole-5-carboxamide
CID 24782975
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
4-[(4-methyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 92895110
N-[4-(2-methylpiperidin-1-yl)butyl]naphthalene-2-carboxamide
CID 51115795

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-5-carboxamide?
The IUPAC name of 2-[(4-bromophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-5-carboxamide (CID 44603236) is 2-[(4-bromophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-5-carboxamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-5-carboxamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-5-carboxamide is CC1CCCCN1CCCNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(Br)cc1)C2.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-5-carboxamide?
The InChIKey is JELNMKFEDCBYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O2/c1-18-5-2-3-13-28(18)14-4-12-27-24(30)20-8-9-21-17-29(25(31)23(21)15-20)16-19-6-10-22(26)11-7-19/h6-11,15,18H,2-5,12-14,16-17H2,1H3,(H,27,30).
What are the key properties of 2-[(4-bromophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-5-carboxamide?
2-[(4-bromophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-5-carboxamide has a molecular weight of 484.44 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-5-carboxamide is sourced from PubChem (CID 44603236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).