N-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide

C14H20FN3O2 — CID 119382331

IUPACN-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NCCN)cc1F
InChIInChI=1S/C14H20FN3O2/c1-9(2)7-13(19)18-12-4-3-10(8-11(12)15)14(20)17-6-5-16/h3-4,8-9H,5-7,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyQFHXMLWASGMTDD-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.50
Rot. Bonds6

About N-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide

N-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide (PubChem CID 119382331) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide
PubChem CID119382331
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC NameN-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NCCN)cc1F
InChIInChI=1S/C14H20FN3O2/c1-9(2)7-13(19)18-12-4-3-10(8-11(12)15)14(20)17-6-5-16/h3-4,8-9H,5-7,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyQFHXMLWASGMTDD-UHFFFAOYSA-N
XLogP1.50
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 120506377
2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
CID 120526677
N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 119605802
(2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 99776333
3-fluoro-4-(3-methylbutanoylamino)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119445207
N-(3-aminopropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119408504
3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide
CID 119449903
N-[2-(aminomethyl)cyclopentyl]-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 119600964
(2R)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]-2-phenylacetic acid
CID 119367801
3-methyl-N-[2-(methylamino)ethyl]-4-(3-methylbutanoylamino)benzamide
CID 119503824
3-ethyl-3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid
CID 120532640
N-(4-bromo-2-fluorophenyl)-3-methylbutanamide
CID 849082

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide?
The IUPAC name of N-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide (CID 119382331) is N-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide.
What is the SMILES notation for N-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide?
The canonical SMILES for N-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide is CC(C)CC(=O)Nc1ccc(C(=O)NCCN)cc1F.
What is the InChIKey of N-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide?
The InChIKey is QFHXMLWASGMTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-9(2)7-13(19)18-12-4-3-10(8-11(12)15)14(20)17-6-5-16/h3-4,8-9H,5-7,16H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of N-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide?
N-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide has a molecular weight of 281.33 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide is sourced from PubChem (CID 119382331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).