N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride

C16H22ClF2N3O2 — CID 119416755

IUPACN-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride
SMILESCl.O=C(NCCCC(=O)N1CCCNCC1)c1ccc(F)cc1F
InChIInChI=1S/C16H21F2N3O2.ClH/c17-12-4-5-13(14(18)11-12)16(23)20-7-1-3-15(22)21-9-2-6-19-8-10-21;/h4-5,11,19H,1-3,6-10H2,(H,20,23);1H
InChIKeyKWFAAOVWLBOMNZ-UHFFFAOYSA-N
MW361.82 g/mol
LogP1.72
Rot. Bonds5

About N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride

N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride (PubChem CID 119416755) has the molecular formula C16H22ClF2N3O2 and a molecular weight of 361.82 g/mol. Its IUPAC name is N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride
PubChem CID119416755
Molecular FormulaC16H22ClF2N3O2
Molecular Weight361.82 g/mol
Exact Mass361.14
IUPAC NameN-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride
SMILESCl.O=C(NCCCC(=O)N1CCCNCC1)c1ccc(F)cc1F
InChIInChI=1S/C16H21F2N3O2.ClH/c17-12-4-5-13(14(18)11-12)16(23)20-7-1-3-15(22)21-9-2-6-19-8-10-21;/h4-5,11,19H,1-3,6-10H2,(H,20,23);1H
InChIKeyKWFAAOVWLBOMNZ-UHFFFAOYSA-N
XLogP1.72
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.82
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,4-diazepan-1-yl)-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 119417912
2,4-difluoro-N-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutyl]benzamide
CID 55550622
N-[4-[4-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride
CID 119423550
2,4-difluoro-N-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]benzamide
CID 51192571
N-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]-2,4-difluorobenzamide
CID 134020823
N-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 26418691
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 119411680
2,4-difluoro-N-[4-oxo-4-(piperidin-3-ylamino)butyl]benzamide;hydrochloride
CID 119427082
N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]benzamide
CID 119418551
N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 119485573
2,4-difluoro-N-[4-oxo-4-(2-pyridin-3-ylpiperazin-1-yl)butyl]benzamide
CID 120732163
1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
CID 82091540

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride?
The IUPAC name of N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride (CID 119416755) is N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride.
What is the SMILES notation for N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride?
The canonical SMILES for N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride is Cl.O=C(NCCCC(=O)N1CCCNCC1)c1ccc(F)cc1F.
What is the InChIKey of N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride?
The InChIKey is KWFAAOVWLBOMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O2.ClH/c17-12-4-5-13(14(18)11-12)16(23)20-7-1-3-15(22)21-9-2-6-19-8-10-21;/h4-5,11,19H,1-3,6-10H2,(H,20,23);1H.
What are the key properties of N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride?
N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride has a molecular weight of 361.82 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride is sourced from PubChem (CID 119416755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).