4-bromo-1-methyl-N-[2-(3-methylphenoxy)ethyl]pyrrole-2-carboxamide

C15H17BrN2O2 — CID 60698250

IUPAC4-bromo-1-methyl-N-[2-(3-methylphenoxy)ethyl]pyrrole-2-carboxamide
SMILESCc1cccc(OCCNC(=O)c2cc(Br)cn2C)c1
InChIInChI=1S/C15H17BrN2O2/c1-11-4-3-5-13(8-11)20-7-6-17-15(19)14-9-12(16)10-18(14)2/h3-5,8-10H,6-7H2,1-2H3,(H,17,19)
InChIKeyXHKVLORJPLVDRY-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.90
Rot. Bonds5

About 4-bromo-1-methyl-N-[2-(3-methylphenoxy)ethyl]pyrrole-2-carboxamide

4-bromo-1-methyl-N-[2-(3-methylphenoxy)ethyl]pyrrole-2-carboxamide (PubChem CID 60698250) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-[2-(3-methylphenoxy)ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-[2-(3-methylphenoxy)ethyl]pyrrole-2-carboxamide
PubChem CID60698250
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name4-bromo-1-methyl-N-[2-(3-methylphenoxy)ethyl]pyrrole-2-carboxamide
SMILESCc1cccc(OCCNC(=O)c2cc(Br)cn2C)c1
InChIInChI=1S/C15H17BrN2O2/c1-11-4-3-5-13(8-11)20-7-6-17-15(19)14-9-12(16)10-18(14)2/h3-5,8-10H,6-7H2,1-2H3,(H,17,19)
InChIKeyXHKVLORJPLVDRY-UHFFFAOYSA-N
XLogP2.90
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.90
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

4-bromo-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide
CID 60698861
3-bromo-5-methyl-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 104852569
2,3-dihydroxy-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 114344196
5-chloro-N-[2-(3-methylphenoxy)ethyl]furan-2-carboxamide
CID 32754386
4-(bromomethyl)-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 102851528
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136
2-bromo-4-chloro-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 103763433
1-[2-(3-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112971155
2-fluoro-6-hydroxy-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 104916567
N-(2-methoxyethyl)-2-[2-(3-methylphenoxy)ethylamino]acetamide
CID 54940682
4-bromo-1-ethyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide
CID 62378773
[2-[2-(3-methylphenoxy)ethylcarbamoyl]phenyl] acetate
CID 86574466

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-[2-(3-methylphenoxy)ethyl]pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-[2-(3-methylphenoxy)ethyl]pyrrole-2-carboxamide (CID 60698250) is 4-bromo-1-methyl-N-[2-(3-methylphenoxy)ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-[2-(3-methylphenoxy)ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-[2-(3-methylphenoxy)ethyl]pyrrole-2-carboxamide is Cc1cccc(OCCNC(=O)c2cc(Br)cn2C)c1.
What is the InChIKey of 4-bromo-1-methyl-N-[2-(3-methylphenoxy)ethyl]pyrrole-2-carboxamide?
The InChIKey is XHKVLORJPLVDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-11-4-3-5-13(8-11)20-7-6-17-15(19)14-9-12(16)10-18(14)2/h3-5,8-10H,6-7H2,1-2H3,(H,17,19).
What are the key properties of 4-bromo-1-methyl-N-[2-(3-methylphenoxy)ethyl]pyrrole-2-carboxamide?
4-bromo-1-methyl-N-[2-(3-methylphenoxy)ethyl]pyrrole-2-carboxamide has a molecular weight of 337.22 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-[2-(3-methylphenoxy)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 60698250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).