2-[(4-bromophenyl)methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide

C26H32BrN3O2 — CID 90800740

IUPAC2-[(4-bromophenyl)methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide
SMILESCCC1CCCCN1CCCNC(=O)c1ccc2cn(Cc3ccc(Br)cc3)c(O)c2c1
InChIInChI=1S/C26H32BrN3O2/c1-2-23-6-3-4-14-29(23)15-5-13-28-25(31)20-9-10-21-18-30(26(32)24(21)16-20)17-19-7-11-22(27)12-8-19/h7-12,16,18,23,32H,2-6,13-15,17H2,1H3,(H,28,31)
InChIKeyYVEISCCZTKKRBB-UHFFFAOYSA-N
MW498.47 g/mol
LogP5.54
Rot. Bonds8

About 2-[(4-bromophenyl)methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide

2-[(4-bromophenyl)methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide (PubChem CID 90800740) has the molecular formula C26H32BrN3O2 and a molecular weight of 498.47 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide
PubChem CID90800740
Molecular FormulaC26H32BrN3O2
Molecular Weight498.47 g/mol
Exact Mass497.17
IUPAC Name2-[(4-bromophenyl)methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide
SMILESCCC1CCCCN1CCCNC(=O)c1ccc2cn(Cc3ccc(Br)cc3)c(O)c2c1
InChIInChI=1S/C26H32BrN3O2/c1-2-23-6-3-4-14-29(23)15-5-13-28-25(31)20-9-10-21-18-30(26(32)24(21)16-20)17-19-7-11-22(27)12-8-19/h7-12,16,18,23,32H,2-6,13-15,17H2,1H3,(H,28,31)
InChIKeyYVEISCCZTKKRBB-UHFFFAOYSA-N
XLogP5.54
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.47
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenyl)methyl]-N-[3-(2-butylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide
CID 91357941
2-[(4-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide
CID 91606907
2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide
CID 91078396
2-[(3-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide
CID 91578503
N-[3-(2-ethylpiperidin-1-yl)propyl]-3,4-dimethylbenzamide
CID 133167577
3-chloro-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-4-(methanesulfonamido)benzamide
CID 28577865
4-bromo-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 7998756
N-[3-(2-ethylpiperidin-1-yl)propyl]-3-[(3-fluorophenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 24804900
N-[3-(2-ethylpiperidin-1-yl)propyl]indolizine-2-carboxamide
CID 46388323
N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 22423195
N-[3-(2-ethylpiperidin-1-yl)propyl]-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 143609530
2-[(4-bromophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-5-carboxamide
CID 44603236

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide?
The IUPAC name of 2-[(4-bromophenyl)methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide (CID 90800740) is 2-[(4-bromophenyl)methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide is CCC1CCCCN1CCCNC(=O)c1ccc2cn(Cc3ccc(Br)cc3)c(O)c2c1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide?
The InChIKey is YVEISCCZTKKRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN3O2/c1-2-23-6-3-4-14-29(23)15-5-13-28-25(31)20-9-10-21-18-30(26(32)24(21)16-20)17-19-7-11-22(27)12-8-19/h7-12,16,18,23,32H,2-6,13-15,17H2,1H3,(H,28,31).
What are the key properties of 2-[(4-bromophenyl)methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide?
2-[(4-bromophenyl)methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide has a molecular weight of 498.47 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide is sourced from PubChem (CID 90800740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).