3-bromo-2-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide

C14H18BrFN2O3 — CID 106547925

IUPAC3-bromo-2-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide
SMILESCOCCCNC(=O)CN(C)C(=O)c1cccc(Br)c1F
InChIInChI=1S/C14H18BrFN2O3/c1-18(9-12(19)17-7-4-8-21-2)14(20)10-5-3-6-11(15)13(10)16/h3,5-6H,4,7-9H2,1-2H3,(H,17,19)
InChIKeyWTDJCOPFCOUCEV-UHFFFAOYSA-N
MW361.21 g/mol
LogP1.81
Rot. Bonds7

About 3-bromo-2-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide

3-bromo-2-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide (PubChem CID 106547925) has the molecular formula C14H18BrFN2O3 and a molecular weight of 361.21 g/mol. Its IUPAC name is 3-bromo-2-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-2-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide
PubChem CID106547925
Molecular FormulaC14H18BrFN2O3
Molecular Weight361.21 g/mol
Exact Mass360.05
IUPAC Name3-bromo-2-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide
SMILESCOCCCNC(=O)CN(C)C(=O)c1cccc(Br)c1F
InChIInChI=1S/C14H18BrFN2O3/c1-18(9-12(19)17-7-4-8-21-2)14(20)10-5-3-6-11(15)13(10)16/h3,5-6H,4,7-9H2,1-2H3,(H,17,19)
InChIKeyWTDJCOPFCOUCEV-UHFFFAOYSA-N
XLogP1.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylpyridine-4-carboxamide
CID 105380806
2-chloro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide
CID 51307796
2-chloro-6-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide
CID 51307804
2,3-difluoro-N-(3-methoxypropyl)benzamide
CID 62650844
4-bromo-2-fluoro-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methylbenzamide
CID 51328809
5-bromo-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 51307832
3-bromo-4-chloro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide
CID 103841802
4-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 51095013
3-hydroxy-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N,2-dimethylbenzamide
CID 82829175
3-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,4-dimethylbenzamide
CID 51307897
4-(aminomethyl)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide
CID 60953453
2-[(3-bromo-2-fluorobenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 107949094

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide?
The IUPAC name of 3-bromo-2-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide (CID 106547925) is 3-bromo-2-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide.
What is the SMILES notation for 3-bromo-2-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide?
The canonical SMILES for 3-bromo-2-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide is COCCCNC(=O)CN(C)C(=O)c1cccc(Br)c1F.
What is the InChIKey of 3-bromo-2-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide?
The InChIKey is WTDJCOPFCOUCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O3/c1-18(9-12(19)17-7-4-8-21-2)14(20)10-5-3-6-11(15)13(10)16/h3,5-6H,4,7-9H2,1-2H3,(H,17,19).
What are the key properties of 3-bromo-2-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide?
3-bromo-2-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide has a molecular weight of 361.21 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide is sourced from PubChem (CID 106547925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).