4-bromo-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide

C12H18BrN3O2 — CID 43411538

IUPAC4-bromo-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1cc(Br)c[nH]1
InChIInChI=1S/C12H18BrN3O2/c13-10-8-11(15-9-10)12(17)14-2-1-3-16-4-6-18-7-5-16/h8-9,15H,1-7H2,(H,14,17)
InChIKeyFGQYTIDUGQKIRR-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.23
Rot. Bonds5

About 4-bromo-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide

4-bromo-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide (PubChem CID 43411538) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-bromo-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide
PubChem CID43411538
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name4-bromo-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1cc(Br)c[nH]1
InChIInChI=1S/C12H18BrN3O2/c13-10-8-11(15-9-10)12(17)14-2-1-3-16-4-6-18-7-5-16/h8-9,15H,1-7H2,(H,14,17)
InChIKeyFGQYTIDUGQKIRR-UHFFFAOYSA-N
XLogP1.23
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.23
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide (CID 43411538) is 4-bromo-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide is O=C(NCCCN1CCOCC1)c1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide?
The InChIKey is FGQYTIDUGQKIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c13-10-8-11(15-9-10)12(17)14-2-1-3-16-4-6-18-7-5-16/h8-9,15H,1-7H2,(H,14,17).
What are the key properties of 4-bromo-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide?
4-bromo-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide has a molecular weight of 316.20 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 43411538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).