3-fluoro-4-(3-methylbutanoylamino)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride

C18H28ClFN4O2 — CID 119445207

IUPAC3-fluoro-4-(3-methylbutanoylamino)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NCCN2CCNCC2)cc1F.Cl
InChIInChI=1S/C18H27FN4O2.ClH/c1-13(2)11-17(24)22-16-4-3-14(12-15(16)19)18(25)21-7-10-23-8-5-20-6-9-23;/h3-4,12-13,20H,5-11H2,1-2H3,(H,21,25)(H,22,24);1H
InChIKeyJJSUMDUATMYLHX-UHFFFAOYSA-N
MW386.90 g/mol
LogP1.87
Rot. Bonds7

About 3-fluoro-4-(3-methylbutanoylamino)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride

3-fluoro-4-(3-methylbutanoylamino)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride (PubChem CID 119445207) has the molecular formula C18H28ClFN4O2 and a molecular weight of 386.90 g/mol. Its IUPAC name is 3-fluoro-4-(3-methylbutanoylamino)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-fluoro-4-(3-methylbutanoylamino)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
PubChem CID119445207
Molecular FormulaC18H28ClFN4O2
Molecular Weight386.90 g/mol
Exact Mass386.19
IUPAC Name3-fluoro-4-(3-methylbutanoylamino)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NCCN2CCNCC2)cc1F.Cl
InChIInChI=1S/C18H27FN4O2.ClH/c1-13(2)11-17(24)22-16-4-3-14(12-15(16)19)18(25)21-7-10-23-8-5-20-6-9-23;/h3-4,12-13,20H,5-11H2,1-2H3,(H,21,25)(H,22,24);1H
InChIKeyJJSUMDUATMYLHX-UHFFFAOYSA-N
XLogP1.87
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 119382331
3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide
CID 119449903
2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
CID 120526677
4-fluoro-N-(2-piperazin-1-ylethyl)benzamide
CID 10753244
3-methyl-N-(2-piperazin-1-ylethyl)butanamide;hydrochloride
CID 119447149
3-fluoro-N-methyl-4-(3-methylbutanoylamino)-N-piperidin-4-ylbenzamide
CID 119441468
N-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride
CID 120655767
3-benzamido-4-methyl-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447939
3-bromo-4-methyl-N-(2-piperazin-1-ylethyl)benzamide
CID 81471524
(2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 99776333
4-(3,4-difluorophenoxy)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119446997
N-[(2S)-1-aminopropan-2-yl]-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 120506377

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-methylbutanoylamino)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride?
The IUPAC name of 3-fluoro-4-(3-methylbutanoylamino)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride (CID 119445207) is 3-fluoro-4-(3-methylbutanoylamino)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride.
What is the SMILES notation for 3-fluoro-4-(3-methylbutanoylamino)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride?
The canonical SMILES for 3-fluoro-4-(3-methylbutanoylamino)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride is CC(C)CC(=O)Nc1ccc(C(=O)NCCN2CCNCC2)cc1F.Cl.
What is the InChIKey of 3-fluoro-4-(3-methylbutanoylamino)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride?
The InChIKey is JJSUMDUATMYLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O2.ClH/c1-13(2)11-17(24)22-16-4-3-14(12-15(16)19)18(25)21-7-10-23-8-5-20-6-9-23;/h3-4,12-13,20H,5-11H2,1-2H3,(H,21,25)(H,22,24);1H.
What are the key properties of 3-fluoro-4-(3-methylbutanoylamino)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride?
3-fluoro-4-(3-methylbutanoylamino)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride has a molecular weight of 386.90 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-methylbutanoylamino)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 119445207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).