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

C28H36BrN3O2 — CID 91357941

IUPAC2-[(4-bromophenyl)methyl]-N-[3-(2-butylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide
SMILESCCCCC1CCCCN1CCCNC(=O)c1ccc2cn(Cc3ccc(Br)cc3)c(O)c2c1
InChIInChI=1S/C28H36BrN3O2/c1-2-3-7-25-8-4-5-16-31(25)17-6-15-30-27(33)22-11-12-23-20-32(28(34)26(23)18-22)19-21-9-13-24(29)14-10-21/h9-14,18,20,25,34H,2-8,15-17,19H2,1H3,(H,30,33)
InChIKeyCSHCPBHMGFDGKX-UHFFFAOYSA-N
MW526.52 g/mol
LogP6.32
Rot. Bonds10

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

2-[(4-bromophenyl)methyl]-N-[3-(2-butylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide (PubChem CID 91357941) has the molecular formula C28H36BrN3O2 and a molecular weight of 526.52 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-N-[3-(2-butylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-N-[3-(2-butylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide
PubChem CID91357941
Molecular FormulaC28H36BrN3O2
Molecular Weight526.52 g/mol
Exact Mass525.20
IUPAC Name2-[(4-bromophenyl)methyl]-N-[3-(2-butylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide
SMILESCCCCC1CCCCN1CCCNC(=O)c1ccc2cn(Cc3ccc(Br)cc3)c(O)c2c1
InChIInChI=1S/C28H36BrN3O2/c1-2-3-7-25-8-4-5-16-31(25)17-6-15-30-27(33)22-11-12-23-20-32(28(34)26(23)18-22)19-21-9-13-24(29)14-10-21/h9-14,18,20,25,34H,2-8,15-17,19H2,1H3,(H,30,33)
InChIKeyCSHCPBHMGFDGKX-UHFFFAOYSA-N
XLogP6.32
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 56.32
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-ethylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide
CID 90800740
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
4-bromo-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 7998756
N-[3-(2-ethylpiperidin-1-yl)propyl]-3,4-dimethylbenzamide
CID 133167577
2-[(4-bromophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-5-carboxamide
CID 44603236
3-chloro-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-4-(methanesulfonamido)benzamide
CID 28577865
N-[3-(2-ethylpiperidin-1-yl)propyl]-3-[(3-fluorophenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 24804900
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 3919173
N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 22423195
3-chloro-N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 43876108

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-N-[3-(2-butylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide?
The IUPAC name of 2-[(4-bromophenyl)methyl]-N-[3-(2-butylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide (CID 91357941) is 2-[(4-bromophenyl)methyl]-N-[3-(2-butylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-N-[3-(2-butylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-N-[3-(2-butylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide is CCCCC1CCCCN1CCCNC(=O)c1ccc2cn(Cc3ccc(Br)cc3)c(O)c2c1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-N-[3-(2-butylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide?
The InChIKey is CSHCPBHMGFDGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36BrN3O2/c1-2-3-7-25-8-4-5-16-31(25)17-6-15-30-27(33)22-11-12-23-20-32(28(34)26(23)18-22)19-21-9-13-24(29)14-10-21/h9-14,18,20,25,34H,2-8,15-17,19H2,1H3,(H,30,33).
What are the key properties of 2-[(4-bromophenyl)methyl]-N-[3-(2-butylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide?
2-[(4-bromophenyl)methyl]-N-[3-(2-butylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide has a molecular weight of 526.52 g/mol, XLogP of 6.32, 10 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-butylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide is sourced from PubChem (CID 91357941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).