4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide

C13H22BrN3O — CID 43640199

IUPAC4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCCNCCCNC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C13H22BrN3O/c1-4-15-6-5-7-16-13(18)12-8-11(14)9-17(12)10(2)3/h8-10,15H,4-7H2,1-3H3,(H,16,18)
InChIKeyCOLCPSROUJWUMY-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.56
Rot. Bonds7

About 4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide

4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 43640199) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is 4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID43640199
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCCNCCCNC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C13H22BrN3O/c1-4-15-6-5-7-16-13(18)12-8-11(14)9-17(12)10(2)3/h8-10,15H,4-7H2,1-3H3,(H,16,18)
InChIKeyCOLCPSROUJWUMY-UHFFFAOYSA-N
XLogP2.56
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.56
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-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 54913924
4-bromo-1-propan-2-yl-N-(3-propoxypropyl)pyrrole-2-carboxamide
CID 82943572
4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61248454
4-bromo-1-propan-2-yl-N-(3-sulfamoylpropyl)pyrrole-2-carboxamide
CID 61132628
4-bromo-N-[2-(2-hydroxypropylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 104593748
4-bromo-N-(2-butoxyethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 61175688
N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 63253541
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate
CID 83203517
4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 78895723
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-N-(2-piperazin-1-ylethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43640202

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide (CID 43640199) is 4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide is CCNCCCNC(=O)c1cc(Br)cn1C(C)C.
What is the InChIKey of 4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is COLCPSROUJWUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-4-15-6-5-7-16-13(18)12-8-11(14)9-17(12)10(2)3/h8-10,15H,4-7H2,1-3H3,(H,16,18).
What are the key properties of 4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide?
4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 316.24 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 43640199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).