4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide

C14H22BrN3O2 — CID 61248454

IUPAC4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)C(=O)NCCNC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C14H22BrN3O2/c1-9(2)13(19)16-5-6-17-14(20)12-7-11(15)8-18(12)10(3)4/h7-10H,5-6H2,1-4H3,(H,16,19)(H,17,20)
InChIKeyZMWWHWHDWADOJX-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.33
Rot. Bonds6

About 4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide

4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 61248454) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is 4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID61248454
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC Name4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)C(=O)NCCNC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C14H22BrN3O2/c1-9(2)13(19)16-5-6-17-14(20)12-7-11(15)8-18(12)10(3)4/h7-10H,5-6H2,1-4H3,(H,16,19)(H,17,20)
InChIKeyZMWWHWHDWADOJX-UHFFFAOYSA-N
XLogP2.33
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.33
H-Bond Donors ≤ 52
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-N-[2-(2-hydroxypropylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 104593748
4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 54913924
N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 63253541
4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 43640199
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate
CID 83203517
4-bromo-1-propan-2-yl-N-(3-sulfamoylpropyl)pyrrole-2-carboxamide
CID 61132628
4-bromo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 78895679
4-bromo-1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide
CID 103706867
4-bromo-N-but-2-ynyl-1-propan-2-ylpyrrole-2-carboxamide
CID 115866879
4-bromo-1-propan-2-yl-N-(3-propoxypropyl)pyrrole-2-carboxamide
CID 82943572
4-bromo-N-(2-butoxyethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 61175688
4-bromo-1-propan-2-yl-N-(2-pyridin-3-ylethyl)pyrrole-2-carboxamide
CID 60914798

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide (CID 61248454) is 4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide is CC(C)C(=O)NCCNC(=O)c1cc(Br)cn1C(C)C.
What is the InChIKey of 4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is ZMWWHWHDWADOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2/c1-9(2)13(19)16-5-6-17-14(20)12-7-11(15)8-18(12)10(3)4/h7-10H,5-6H2,1-4H3,(H,16,19)(H,17,20).
What are the key properties of 4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 344.25 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 61248454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).