4-butoxy-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

C24H30FN3O3 — CID 87042207

IUPAC4-butoxy-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCC(=O)N2CCCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C24H30FN3O3/c1-2-3-17-31-22-11-5-19(6-12-22)24(30)26-18-23(29)28-14-4-13-27(15-16-28)21-9-7-20(25)8-10-21/h5-12H,2-4,13-18H2,1H3,(H,26,30)
InChIKeyBHRLKIBYHOEAKP-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.47
Rot. Bonds8

About 4-butoxy-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

4-butoxy-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (PubChem CID 87042207) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is 4-butoxy-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
PubChem CID87042207
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Name4-butoxy-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCC(=O)N2CCCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C24H30FN3O3/c1-2-3-17-31-22-11-5-19(6-12-22)24(30)26-18-23(29)28-14-4-13-27(15-16-28)21-9-7-20(25)8-10-21/h5-12H,2-4,13-18H2,1H3,(H,26,30)
InChIKeyBHRLKIBYHOEAKP-UHFFFAOYSA-N
XLogP3.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 7923150
4-fluoro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9081763
4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 58462406
3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 87042205
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 9081766
4-butoxy-N-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]benzamide
CID 2544715
4-butoxy-N-[2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 38321399
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-4-butoxybenzamide
CID 46653980
4-butoxy-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 30953662
4-butoxy-N-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 55548234
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-fluorobenzamide
CID 112991677
4-butoxy-N-(4-piperidin-1-ylphenyl)benzamide
CID 2269315

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 4-butoxy-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (CID 87042207) is 4-butoxy-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-butoxy-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is CCCCOc1ccc(C(=O)NCC(=O)N2CCCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-butoxy-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The InChIKey is BHRLKIBYHOEAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-2-3-17-31-22-11-5-19(6-12-22)24(30)26-18-23(29)28-14-4-13-27(15-16-28)21-9-7-20(25)8-10-21/h5-12H,2-4,13-18H2,1H3,(H,26,30).
What are the key properties of 4-butoxy-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
4-butoxy-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide has a molecular weight of 427.52 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 87042207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).