4-bromo-N-hexyl-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide

C14H23BrN2O2 — CID 54878088

IUPAC4-bromo-N-hexyl-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide
SMILESCCCCCCN(CCO)C(=O)c1cc(Br)cn1C
InChIInChI=1S/C14H23BrN2O2/c1-3-4-5-6-7-17(8-9-18)14(19)13-10-12(15)11-16(13)2/h10-11,18H,3-9H2,1-2H3
InChIKeyVTHPKLRVGNWGLX-UHFFFAOYSA-N
MW331.25 g/mol
LogP2.80
Rot. Bonds8

About 4-bromo-N-hexyl-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide

4-bromo-N-hexyl-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide (PubChem CID 54878088) has the molecular formula C14H23BrN2O2 and a molecular weight of 331.25 g/mol. Its IUPAC name is 4-bromo-N-hexyl-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-hexyl-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide
PubChem CID54878088
Molecular FormulaC14H23BrN2O2
Molecular Weight331.25 g/mol
Exact Mass330.09
IUPAC Name4-bromo-N-hexyl-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide
SMILESCCCCCCN(CCO)C(=O)c1cc(Br)cn1C
InChIInChI=1S/C14H23BrN2O2/c1-3-4-5-6-7-17(8-9-18)14(19)13-10-12(15)11-16(13)2/h10-11,18H,3-9H2,1-2H3
InChIKeyVTHPKLRVGNWGLX-UHFFFAOYSA-N
XLogP2.80
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 52.80
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-amino-1-methyl-N,N-dipentylpyrrole-2-carboxamide
CID 61108331
4-bromo-N,N-bis(2-hydroxyethyl)-1-propylpyrrole-2-carboxamide
CID 60955764
4-bromo-N-(2-hydroxyethyl)-N,1-dimethylpyrrole-2-carboxamide
CID 60702158
4-bromo-N,N-dibutyl-1-propylpyrrole-2-carboxamide
CID 43641393
4-amino-N,N-dibutyl-1-methylpyrrole-2-carboxamide
CID 43643260
4-amino-N-(2-hydroxyethyl)-1-methyl-N-propylpyrrole-2-carboxamide
CID 61105245
4-bromo-N-ethyl-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 113468701
4-bromo-N-ethyl-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide
CID 43432093
N-butyl-4-chloro-N-(2-hydroxyethyl)-1-propylpyrrole-2-carboxamide
CID 61448259
4-bromo-N-[3-(dimethylamino)propyl]-N,1-dimethylpyrrole-2-carboxamide
CID 63693703
N-butyl-N-(2-hydroxyethyl)-2,5-dimethylpyrazole-3-carboxamide
CID 61059239
4-bromo-N-ethyl-1-methyl-N-propan-2-ylpyrrole-2-carboxamide
CID 43641486

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-hexyl-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-hexyl-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide (CID 54878088) is 4-bromo-N-hexyl-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-hexyl-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-hexyl-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide is CCCCCCN(CCO)C(=O)c1cc(Br)cn1C.
What is the InChIKey of 4-bromo-N-hexyl-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is VTHPKLRVGNWGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2/c1-3-4-5-6-7-17(8-9-18)14(19)13-10-12(15)11-16(13)2/h10-11,18H,3-9H2,1-2H3.
What are the key properties of 4-bromo-N-hexyl-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide?
4-bromo-N-hexyl-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 331.25 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-hexyl-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 54878088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).