1-[2-(4-bromophenyl)ethyl]-N-decyl-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide

C31H41BrN2O2 — CID 22387686

IUPAC1-[2-(4-bromophenyl)ethyl]-N-decyl-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
SMILESCCCCCCCCCCNC(=O)c1cc(-c2ccc(OC)cc2)n(CCc2ccc(Br)cc2)c1C
InChIInChI=1S/C31H41BrN2O2/c1-4-5-6-7-8-9-10-11-21-33-31(35)29-23-30(26-14-18-28(36-3)19-15-26)34(24(29)2)22-20-25-12-16-27(32)17-13-25/h12-19,23H,4-11,20-22H2,1-3H3,(H,33,35)
InChIKeyODAIHNKNVUDGGY-UHFFFAOYSA-N
MW553.59 g/mol
LogP8.35
Rot. Bonds15

About 1-[2-(4-bromophenyl)ethyl]-N-decyl-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide

1-[2-(4-bromophenyl)ethyl]-N-decyl-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide (PubChem CID 22387686) has the molecular formula C31H41BrN2O2 and a molecular weight of 553.59 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)ethyl]-N-decyl-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)ethyl]-N-decyl-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
PubChem CID22387686
Molecular FormulaC31H41BrN2O2
Molecular Weight553.59 g/mol
Exact Mass552.24
IUPAC Name1-[2-(4-bromophenyl)ethyl]-N-decyl-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
SMILESCCCCCCCCCCNC(=O)c1cc(-c2ccc(OC)cc2)n(CCc2ccc(Br)cc2)c1C
InChIInChI=1S/C31H41BrN2O2/c1-4-5-6-7-8-9-10-11-21-33-31(35)29-23-30(26-14-18-28(36-3)19-15-26)34(24(29)2)22-20-25-12-16-27(32)17-13-25/h12-19,23H,4-11,20-22H2,1-3H3,(H,33,35)
InChIKeyODAIHNKNVUDGGY-UHFFFAOYSA-N
XLogP8.35
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.59
LogP ≤ 58.35
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

N-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3811364
1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 4204291
1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea
CID 139817703
N-hexyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822548
N-hexyl-2-(4-methoxyphenyl)acetamide
CID 3649296
N-[3-(4-methoxyphenyl)propyl]-2,4,5-trimethylbenzamide
CID 84534524
5-bromo-N-heptyl-2-methoxybenzamide
CID 17094234
6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822547
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 5158392
4-methoxy-N-nonylbenzamide
CID 3557385
N-hexyl-4-methoxy(11C)benzamide
CID 177422178
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 5158390

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)ethyl]-N-decyl-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide?
The IUPAC name of 1-[2-(4-bromophenyl)ethyl]-N-decyl-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide (CID 22387686) is 1-[2-(4-bromophenyl)ethyl]-N-decyl-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-(4-bromophenyl)ethyl]-N-decyl-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(4-bromophenyl)ethyl]-N-decyl-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide is CCCCCCCCCCNC(=O)c1cc(-c2ccc(OC)cc2)n(CCc2ccc(Br)cc2)c1C.
What is the InChIKey of 1-[2-(4-bromophenyl)ethyl]-N-decyl-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide?
The InChIKey is ODAIHNKNVUDGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41BrN2O2/c1-4-5-6-7-8-9-10-11-21-33-31(35)29-23-30(26-14-18-28(36-3)19-15-26)34(24(29)2)22-20-25-12-16-27(32)17-13-25/h12-19,23H,4-11,20-22H2,1-3H3,(H,33,35).
What are the key properties of 1-[2-(4-bromophenyl)ethyl]-N-decyl-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide?
1-[2-(4-bromophenyl)ethyl]-N-decyl-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide has a molecular weight of 553.59 g/mol, XLogP of 8.35, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)ethyl]-N-decyl-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 22387686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).