4-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-methylpyrrole-2-carboxamide

C15H17BrN4O2 — CID 87011236

IUPAC4-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-methylpyrrole-2-carboxamide
SMILESCC(NC(=O)c1cc(Br)cn1C)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C15H17BrN4O2/c1-9(10-3-5-12(6-4-10)19-15(17)22)18-14(21)13-7-11(16)8-20(13)2/h3-9H,1-2H3,(H,18,21)(H3,17,19,22)
InChIKeyHEBQYXTZWBCEBF-UHFFFAOYSA-N
MW365.23 g/mol
LogP2.77
Rot. Bonds4

About 4-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-methylpyrrole-2-carboxamide

4-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-methylpyrrole-2-carboxamide (PubChem CID 87011236) has the molecular formula C15H17BrN4O2 and a molecular weight of 365.23 g/mol. Its IUPAC name is 4-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-methylpyrrole-2-carboxamide
PubChem CID87011236
Molecular FormulaC15H17BrN4O2
Molecular Weight365.23 g/mol
Exact Mass364.05
IUPAC Name4-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-methylpyrrole-2-carboxamide
SMILESCC(NC(=O)c1cc(Br)cn1C)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C15H17BrN4O2/c1-9(10-3-5-12(6-4-10)19-15(17)22)18-14(21)13-7-11(16)8-20(13)2/h3-9H,1-2H3,(H,18,21)(H3,17,19,22)
InChIKeyHEBQYXTZWBCEBF-UHFFFAOYSA-N
XLogP2.77
TPSA89.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrole-2-carboxamide
CID 60698414
4-bromo-N-[1-(4-chlorophenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 60698295
4-bromo-N-[1-(4-ethylphenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 60698404
4,5-dibromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]thiophene-2-carboxamide
CID 71684807
4-bromo-N-[1-(4-bromophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 63529150
N-(4-amino-4-oxobutan-2-yl)-4-bromo-1-methylpyrrole-2-carboxamide
CID 115666649
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-4-bromo-1-methylpyrrole-2-carboxamide
CID 136580526
2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]furan-3-carboxamide
CID 106852997
(2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063050
(2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063046
2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]acetamide
CID 63678917
2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide
CID 107903500

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-methylpyrrole-2-carboxamide (CID 87011236) is 4-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-methylpyrrole-2-carboxamide is CC(NC(=O)c1cc(Br)cn1C)c1ccc(NC(N)=O)cc1.
What is the InChIKey of 4-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is HEBQYXTZWBCEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O2/c1-9(10-3-5-12(6-4-10)19-15(17)22)18-14(21)13-7-11(16)8-20(13)2/h3-9H,1-2H3,(H,18,21)(H3,17,19,22).
What are the key properties of 4-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-methylpyrrole-2-carboxamide?
4-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 365.23 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 87011236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).