4-bromo-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide

C15H17BrN2O2 — CID 60698861

IUPAC4-bromo-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)NCCCOc1ccccc1
InChIInChI=1S/C15H17BrN2O2/c1-18-11-12(16)10-14(18)15(19)17-8-5-9-20-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,17,19)
InChIKeyDUDVZKWFXJPCQW-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.99
Rot. Bonds6

About 4-bromo-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide

4-bromo-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide (PubChem CID 60698861) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide
PubChem CID60698861
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name4-bromo-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)NCCCOc1ccccc1
InChIInChI=1S/C15H17BrN2O2/c1-18-11-12(16)10-14(18)15(19)17-8-5-9-20-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,17,19)
InChIKeyDUDVZKWFXJPCQW-UHFFFAOYSA-N
XLogP2.99
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.99
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-ethyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide
CID 62378773
4-amino-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide
CID 62379112
4-bromo-1-methyl-N-[2-(3-methylphenoxy)ethyl]pyrrole-2-carboxamide
CID 60698250
4-bromo-N-(3-ethoxypropyl)-1-methylpyrrole-2-carboxamide
CID 43411143
4-bromo-1-methyl-N-[3-(N-methylanilino)propyl]pyrrole-2-carboxamide
CID 43411208
3,5-dibromo-N-(3-phenoxypropyl)benzamide
CID 107980421
1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-N-(3-phenoxypropyl)pyrrole-2-carboxamide
CID 71251029
ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]butanoate
CID 60698954
2,5-dibromo-N-(2-phenoxyethyl)benzamide
CID 114372083
4-bromo-N-(3-cyclopentylpropyl)-1-methylpyrrole-2-carboxamide
CID 113221337
4-bromo-1-methyl-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide
CID 43411105
3-bromo-5-chloro-N-(3-phenoxypropyl)benzamide
CID 107952345

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide (CID 60698861) is 4-bromo-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide is Cn1cc(Br)cc1C(=O)NCCCOc1ccccc1.
What is the InChIKey of 4-bromo-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide?
The InChIKey is DUDVZKWFXJPCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-18-11-12(16)10-14(18)15(19)17-8-5-9-20-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,17,19).
What are the key properties of 4-bromo-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide?
4-bromo-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide has a molecular weight of 337.22 g/mol, XLogP of 2.99, 6 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-(3-phenoxypropyl)pyrrole-2-carboxamide is sourced from PubChem (CID 60698861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).