N-[(5-bromo-2-fluorophenyl)methyl]-2-(carbamoylamino)-N-prop-2-enylpropanamide

C14H17BrFN3O2 — CID 47090335

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-2-(carbamoylamino)-N-prop-2-enylpropanamide
SMILESC=CCN(Cc1cc(Br)ccc1F)C(=O)C(C)NC(N)=O
InChIInChI=1S/C14H17BrFN3O2/c1-3-6-19(13(20)9(2)18-14(17)21)8-10-7-11(15)4-5-12(10)16/h3-5,7,9H,1,6,8H2,2H3,(H3,17,18,21)
InChIKeySOPIKYSWCQGVNF-UHFFFAOYSA-N
MW358.21 g/mol
LogP2.16
Rot. Bonds6

About N-[(5-bromo-2-fluorophenyl)methyl]-2-(carbamoylamino)-N-prop-2-enylpropanamide

N-[(5-bromo-2-fluorophenyl)methyl]-2-(carbamoylamino)-N-prop-2-enylpropanamide (PubChem CID 47090335) has the molecular formula C14H17BrFN3O2 and a molecular weight of 358.21 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-2-(carbamoylamino)-N-prop-2-enylpropanamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-2-(carbamoylamino)-N-prop-2-enylpropanamide
PubChem CID47090335
Molecular FormulaC14H17BrFN3O2
Molecular Weight358.21 g/mol
Exact Mass357.05
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-2-(carbamoylamino)-N-prop-2-enylpropanamide
SMILESC=CCN(Cc1cc(Br)ccc1F)C(=O)C(C)NC(N)=O
InChIInChI=1S/C14H17BrFN3O2/c1-3-6-19(13(20)9(2)18-14(17)21)8-10-7-11(15)4-5-12(10)16/h3-5,7,9H,1,6,8H2,2H3,(H3,17,18,21)
InChIKeySOPIKYSWCQGVNF-UHFFFAOYSA-N
XLogP2.16
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-(carbamoylamino)-N-prop-2-enylpropanamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-(carbamoylamino)-N-prop-2-enylpropanamide (CID 47090335) is N-[(5-bromo-2-fluorophenyl)methyl]-2-(carbamoylamino)-N-prop-2-enylpropanamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-2-(carbamoylamino)-N-prop-2-enylpropanamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-2-(carbamoylamino)-N-prop-2-enylpropanamide is C=CCN(Cc1cc(Br)ccc1F)C(=O)C(C)NC(N)=O.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-2-(carbamoylamino)-N-prop-2-enylpropanamide?
The InChIKey is SOPIKYSWCQGVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3O2/c1-3-6-19(13(20)9(2)18-14(17)21)8-10-7-11(15)4-5-12(10)16/h3-5,7,9H,1,6,8H2,2H3,(H3,17,18,21).
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-2-(carbamoylamino)-N-prop-2-enylpropanamide?
N-[(5-bromo-2-fluorophenyl)methyl]-2-(carbamoylamino)-N-prop-2-enylpropanamide has a molecular weight of 358.21 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-2-(carbamoylamino)-N-prop-2-enylpropanamide is sourced from PubChem (CID 47090335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).