3-[(4-bromo-3-fluorophenyl)methylcarbamoylamino]-N,N-diethylpropanamide

C15H21BrFN3O2 — CID 47086506

IUPAC3-[(4-bromo-3-fluorophenyl)methylcarbamoylamino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCNC(=O)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C15H21BrFN3O2/c1-3-20(4-2)14(21)7-8-18-15(22)19-10-11-5-6-12(16)13(17)9-11/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,18,19,22)
InChIKeyYOVQFLNPKYNQDO-UHFFFAOYSA-N
MW374.25 g/mol
LogP2.65
Rot. Bonds7

About 3-[(4-bromo-3-fluorophenyl)methylcarbamoylamino]-N,N-diethylpropanamide

3-[(4-bromo-3-fluorophenyl)methylcarbamoylamino]-N,N-diethylpropanamide (PubChem CID 47086506) has the molecular formula C15H21BrFN3O2 and a molecular weight of 374.25 g/mol. Its IUPAC name is 3-[(4-bromo-3-fluorophenyl)methylcarbamoylamino]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[(4-bromo-3-fluorophenyl)methylcarbamoylamino]-N,N-diethylpropanamide
PubChem CID47086506
Molecular FormulaC15H21BrFN3O2
Molecular Weight374.25 g/mol
Exact Mass373.08
IUPAC Name3-[(4-bromo-3-fluorophenyl)methylcarbamoylamino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCNC(=O)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C15H21BrFN3O2/c1-3-20(4-2)14(21)7-8-18-15(22)19-10-11-5-6-12(16)13(17)9-11/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,18,19,22)
InChIKeyYOVQFLNPKYNQDO-UHFFFAOYSA-N
XLogP2.65
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-fluorophenyl)methylcarbamoylamino]-N,N-diethylpropanamide?
The IUPAC name of 3-[(4-bromo-3-fluorophenyl)methylcarbamoylamino]-N,N-diethylpropanamide (CID 47086506) is 3-[(4-bromo-3-fluorophenyl)methylcarbamoylamino]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[(4-bromo-3-fluorophenyl)methylcarbamoylamino]-N,N-diethylpropanamide?
The canonical SMILES for 3-[(4-bromo-3-fluorophenyl)methylcarbamoylamino]-N,N-diethylpropanamide is CCN(CC)C(=O)CCNC(=O)NCc1ccc(Br)c(F)c1.
What is the InChIKey of 3-[(4-bromo-3-fluorophenyl)methylcarbamoylamino]-N,N-diethylpropanamide?
The InChIKey is YOVQFLNPKYNQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN3O2/c1-3-20(4-2)14(21)7-8-18-15(22)19-10-11-5-6-12(16)13(17)9-11/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,18,19,22).
What are the key properties of 3-[(4-bromo-3-fluorophenyl)methylcarbamoylamino]-N,N-diethylpropanamide?
3-[(4-bromo-3-fluorophenyl)methylcarbamoylamino]-N,N-diethylpropanamide has a molecular weight of 374.25 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-fluorophenyl)methylcarbamoylamino]-N,N-diethylpropanamide is sourced from PubChem (CID 47086506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).