4-bromo-1-cyclopropyl-N-[2-(dimethylcarbamoylamino)ethyl]pyrrole-2-carboxamide

C13H19BrN4O2 — CID 83121332

IUPAC4-bromo-1-cyclopropyl-N-[2-(dimethylcarbamoylamino)ethyl]pyrrole-2-carboxamide
SMILESCN(C)C(=O)NCCNC(=O)c1cc(Br)cn1C1CC1
InChIInChI=1S/C13H19BrN4O2/c1-17(2)13(20)16-6-5-15-12(19)11-7-9(14)8-18(11)10-3-4-10/h7-8,10H,3-6H2,1-2H3,(H,15,19)(H,16,20)
InChIKeySCIXAHHEDBMTRF-UHFFFAOYSA-N
MW343.23 g/mol
LogP1.59
Rot. Bonds5

About 4-bromo-1-cyclopropyl-N-[2-(dimethylcarbamoylamino)ethyl]pyrrole-2-carboxamide

4-bromo-1-cyclopropyl-N-[2-(dimethylcarbamoylamino)ethyl]pyrrole-2-carboxamide (PubChem CID 83121332) has the molecular formula C13H19BrN4O2 and a molecular weight of 343.23 g/mol. Its IUPAC name is 4-bromo-1-cyclopropyl-N-[2-(dimethylcarbamoylamino)ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-cyclopropyl-N-[2-(dimethylcarbamoylamino)ethyl]pyrrole-2-carboxamide
PubChem CID83121332
Molecular FormulaC13H19BrN4O2
Molecular Weight343.23 g/mol
Exact Mass342.07
IUPAC Name4-bromo-1-cyclopropyl-N-[2-(dimethylcarbamoylamino)ethyl]pyrrole-2-carboxamide
SMILESCN(C)C(=O)NCCNC(=O)c1cc(Br)cn1C1CC1
InChIInChI=1S/C13H19BrN4O2/c1-17(2)13(20)16-6-5-15-12(19)11-7-9(14)8-18(11)10-3-4-10/h7-8,10H,3-6H2,1-2H3,(H,15,19)(H,16,20)
InChIKeySCIXAHHEDBMTRF-UHFFFAOYSA-N
XLogP1.59
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 51.59
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-1-cyclopropyl-N-[2-(dimethylcarbamoylamino)ethyl]pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-cyclopropyl-N-[2-(dimethylcarbamoylamino)ethyl]pyrrole-2-carboxamide (CID 83121332) is 4-bromo-1-cyclopropyl-N-[2-(dimethylcarbamoylamino)ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-cyclopropyl-N-[2-(dimethylcarbamoylamino)ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-cyclopropyl-N-[2-(dimethylcarbamoylamino)ethyl]pyrrole-2-carboxamide is CN(C)C(=O)NCCNC(=O)c1cc(Br)cn1C1CC1.
What is the InChIKey of 4-bromo-1-cyclopropyl-N-[2-(dimethylcarbamoylamino)ethyl]pyrrole-2-carboxamide?
The InChIKey is SCIXAHHEDBMTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O2/c1-17(2)13(20)16-6-5-15-12(19)11-7-9(14)8-18(11)10-3-4-10/h7-8,10H,3-6H2,1-2H3,(H,15,19)(H,16,20).
What are the key properties of 4-bromo-1-cyclopropyl-N-[2-(dimethylcarbamoylamino)ethyl]pyrrole-2-carboxamide?
4-bromo-1-cyclopropyl-N-[2-(dimethylcarbamoylamino)ethyl]pyrrole-2-carboxamide has a molecular weight of 343.23 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-cyclopropyl-N-[2-(dimethylcarbamoylamino)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 83121332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).