2,4-difluoro-N-[4-oxo-4-(piperidin-3-ylamino)butyl]benzamide;hydrochloride

C16H22ClF2N3O2 — CID 119427082

IUPAC2,4-difluoro-N-[4-oxo-4-(piperidin-3-ylamino)butyl]benzamide;hydrochloride
SMILESCl.O=C(CCCNC(=O)c1ccc(F)cc1F)NC1CCCNC1
InChIInChI=1S/C16H21F2N3O2.ClH/c17-11-5-6-13(14(18)9-11)16(23)20-8-2-4-15(22)21-12-3-1-7-19-10-12;/h5-6,9,12,19H,1-4,7-8,10H2,(H,20,23)(H,21,22);1H
InChIKeyXJWCEXIKXHZAEC-UHFFFAOYSA-N
MW361.82 g/mol
LogP1.76
Rot. Bonds6

About 2,4-difluoro-N-[4-oxo-4-(piperidin-3-ylamino)butyl]benzamide;hydrochloride

2,4-difluoro-N-[4-oxo-4-(piperidin-3-ylamino)butyl]benzamide;hydrochloride (PubChem CID 119427082) has the molecular formula C16H22ClF2N3O2 and a molecular weight of 361.82 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-oxo-4-(piperidin-3-ylamino)butyl]benzamide;hydrochloride.

Molecular Properties

Compound Name2,4-difluoro-N-[4-oxo-4-(piperidin-3-ylamino)butyl]benzamide;hydrochloride
PubChem CID119427082
Molecular FormulaC16H22ClF2N3O2
Molecular Weight361.82 g/mol
Exact Mass361.14
IUPAC Name2,4-difluoro-N-[4-oxo-4-(piperidin-3-ylamino)butyl]benzamide;hydrochloride
SMILESCl.O=C(CCCNC(=O)c1ccc(F)cc1F)NC1CCCNC1
InChIInChI=1S/C16H21F2N3O2.ClH/c17-11-5-6-13(14(18)9-11)16(23)20-8-2-4-15(22)21-12-3-1-7-19-10-12;/h5-6,9,12,19H,1-4,7-8,10H2,(H,20,23)(H,21,22);1H
InChIKeyXJWCEXIKXHZAEC-UHFFFAOYSA-N
XLogP1.76
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.82
LogP ≤ 51.76
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-[4-(cyclopentylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 17487252
2-bromo-5-fluoro-N-[3-oxo-3-(pyrrolidin-3-ylamino)propyl]benzamide;hydrochloride
CID 119452164
2-ethoxy-N-[4-oxo-4-(piperidin-3-ylamino)butyl]benzamide;hydrochloride
CID 119426258
2,4-difluoro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119536472
N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride
CID 119416755
4-fluoro-2-methyl-N-[(3R)-piperidin-3-yl]benzamide
CID 113436694
2,3-difluoro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119428838
N-[2-(cycloheptylamino)ethyl]-2,4-difluorobenzamide;hydrochloride
CID 119620646
4-chloro-N-[4-oxo-4-(pyrrolidin-3-ylamino)butyl]benzamide
CID 119451983
N-[4-[(2-amino-1-cyclohexylethyl)amino]-4-oxobutyl]-2,4-difluorobenzamide
CID 119590822
N-cyclobutyl-2,4-difluorobenzamide
CID 70247338
N-[2-(cycloheptylamino)ethyl]-2,4-difluorobenzamide
CID 78960880

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[4-oxo-4-(piperidin-3-ylamino)butyl]benzamide;hydrochloride?
The IUPAC name of 2,4-difluoro-N-[4-oxo-4-(piperidin-3-ylamino)butyl]benzamide;hydrochloride (CID 119427082) is 2,4-difluoro-N-[4-oxo-4-(piperidin-3-ylamino)butyl]benzamide;hydrochloride.
What is the SMILES notation for 2,4-difluoro-N-[4-oxo-4-(piperidin-3-ylamino)butyl]benzamide;hydrochloride?
The canonical SMILES for 2,4-difluoro-N-[4-oxo-4-(piperidin-3-ylamino)butyl]benzamide;hydrochloride is Cl.O=C(CCCNC(=O)c1ccc(F)cc1F)NC1CCCNC1.
What is the InChIKey of 2,4-difluoro-N-[4-oxo-4-(piperidin-3-ylamino)butyl]benzamide;hydrochloride?
The InChIKey is XJWCEXIKXHZAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O2.ClH/c17-11-5-6-13(14(18)9-11)16(23)20-8-2-4-15(22)21-12-3-1-7-19-10-12;/h5-6,9,12,19H,1-4,7-8,10H2,(H,20,23)(H,21,22);1H.
What are the key properties of 2,4-difluoro-N-[4-oxo-4-(piperidin-3-ylamino)butyl]benzamide;hydrochloride?
2,4-difluoro-N-[4-oxo-4-(piperidin-3-ylamino)butyl]benzamide;hydrochloride has a molecular weight of 361.82 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[4-oxo-4-(piperidin-3-ylamino)butyl]benzamide;hydrochloride is sourced from PubChem (CID 119427082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).