N-(2-acetamido-4,5-difluorophenyl)-4-(methylamino)butanamide;hydrochloride

C13H18ClF2N3O2 — CID 119757467

IUPACN-(2-acetamido-4,5-difluorophenyl)-4-(methylamino)butanamide;hydrochloride
SMILESCNCCCC(=O)Nc1cc(F)c(F)cc1NC(C)=O.Cl
InChIInChI=1S/C13H17F2N3O2.ClH/c1-8(19)17-11-6-9(14)10(15)7-12(11)18-13(20)4-3-5-16-2;/h6-7,16H,3-5H2,1-2H3,(H,17,19)(H,18,20);1H
InChIKeyJUVBBTMVRMQTKP-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.28
Rot. Bonds6

About N-(2-acetamido-4,5-difluorophenyl)-4-(methylamino)butanamide;hydrochloride

N-(2-acetamido-4,5-difluorophenyl)-4-(methylamino)butanamide;hydrochloride (PubChem CID 119757467) has the molecular formula C13H18ClF2N3O2 and a molecular weight of 321.76 g/mol. Its IUPAC name is N-(2-acetamido-4,5-difluorophenyl)-4-(methylamino)butanamide;hydrochloride.

Molecular Properties

Compound NameN-(2-acetamido-4,5-difluorophenyl)-4-(methylamino)butanamide;hydrochloride
PubChem CID119757467
Molecular FormulaC13H18ClF2N3O2
Molecular Weight321.76 g/mol
Exact Mass321.11
IUPAC NameN-(2-acetamido-4,5-difluorophenyl)-4-(methylamino)butanamide;hydrochloride
SMILESCNCCCC(=O)Nc1cc(F)c(F)cc1NC(C)=O.Cl
InChIInChI=1S/C13H17F2N3O2.ClH/c1-8(19)17-11-6-9(14)10(15)7-12(11)18-13(20)4-3-5-16-2;/h6-7,16H,3-5H2,1-2H3,(H,17,19)(H,18,20);1H
InChIKeyJUVBBTMVRMQTKP-UHFFFAOYSA-N
XLogP2.28
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-difluorophenyl)-4-(methylamino)butanamide
CID 60843097
3-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid
CID 63188229
N-(4-bromo-2,6-difluorophenyl)-4-(methylamino)butanamide
CID 65469929
N-(2,5-dimethylphenyl)-4-(methylamino)butanamide;hydrochloride
CID 119669251
N-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butanamide
CID 54925209
methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate
CID 60843122
4-(methylamino)-N-(2,4,5-trimethoxyphenyl)butanamide;hydrochloride
CID 119808116
N-(3-fluoro-4-methylphenyl)-4-(methylamino)butanamide
CID 60841509
N-(5-chloro-2-methylphenyl)-4-(methylamino)butanamide
CID 60841323
N-(5-acetamido-2-methoxyphenyl)-4-(methylamino)butanamide;hydrochloride
CID 119680210
4-(methylamino)-N-(2-methylphenyl)butanamide;hydrochloride
CID 119670453
N-(2-chloro-5-methylphenyl)-4-(methylamino)butanamide;hydrochloride
CID 119705332

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamido-4,5-difluorophenyl)-4-(methylamino)butanamide;hydrochloride?
The IUPAC name of N-(2-acetamido-4,5-difluorophenyl)-4-(methylamino)butanamide;hydrochloride (CID 119757467) is N-(2-acetamido-4,5-difluorophenyl)-4-(methylamino)butanamide;hydrochloride.
What is the SMILES notation for N-(2-acetamido-4,5-difluorophenyl)-4-(methylamino)butanamide;hydrochloride?
The canonical SMILES for N-(2-acetamido-4,5-difluorophenyl)-4-(methylamino)butanamide;hydrochloride is CNCCCC(=O)Nc1cc(F)c(F)cc1NC(C)=O.Cl.
What is the InChIKey of N-(2-acetamido-4,5-difluorophenyl)-4-(methylamino)butanamide;hydrochloride?
The InChIKey is JUVBBTMVRMQTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2.ClH/c1-8(19)17-11-6-9(14)10(15)7-12(11)18-13(20)4-3-5-16-2;/h6-7,16H,3-5H2,1-2H3,(H,17,19)(H,18,20);1H.
What are the key properties of N-(2-acetamido-4,5-difluorophenyl)-4-(methylamino)butanamide;hydrochloride?
N-(2-acetamido-4,5-difluorophenyl)-4-(methylamino)butanamide;hydrochloride has a molecular weight of 321.76 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamido-4,5-difluorophenyl)-4-(methylamino)butanamide;hydrochloride is sourced from PubChem (CID 119757467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).