2-(4-benzoyl-1,4-diazepan-1-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide

C23H28FN3O3 — CID 78897950

IUPAC2-(4-benzoyl-1,4-diazepan-1-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide
SMILESCN(CCOc1ccccc1F)C(=O)CN1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C23H28FN3O3/c1-25(16-17-30-21-11-6-5-10-20(21)24)22(28)18-26-12-7-13-27(15-14-26)23(29)19-8-3-2-4-9-19/h2-6,8-11H,7,12-18H2,1H3
InChIKeyNENVBXUHWKWMGB-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.51
Rot. Bonds7

About 2-(4-benzoyl-1,4-diazepan-1-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide

2-(4-benzoyl-1,4-diazepan-1-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide (PubChem CID 78897950) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is 2-(4-benzoyl-1,4-diazepan-1-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-benzoyl-1,4-diazepan-1-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide
PubChem CID78897950
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Name2-(4-benzoyl-1,4-diazepan-1-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide
SMILESCN(CCOc1ccccc1F)C(=O)CN1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C23H28FN3O3/c1-25(16-17-30-21-11-6-5-10-20(21)24)22(28)18-26-12-7-13-27(15-14-26)23(29)19-8-3-2-4-9-19/h2-6,8-11H,7,12-18H2,1H3
InChIKeyNENVBXUHWKWMGB-UHFFFAOYSA-N
XLogP2.51
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-fluorophenoxy)ethyl]-N-methyl-2-[3-(methylamino)piperidin-1-yl]acetamide;hydrochloride
CID 119920388
1-[2-[2-(2-fluorophenoxy)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 56796659
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide
CID 120773429
N-[(2-fluorophenyl)methyl]-N-methyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 60523998
6-[2-(2-fluorophenoxy)ethyl-methylamino]-6-oxohexanoic acid
CID 60952825
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
(3,4-dimethoxyphenyl)-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]methanone
CID 32577025
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26960301
N-(cyclohexylmethyl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-methylacetamide
CID 78898190
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-fluorophenoxy)propan-1-one
CID 134010089
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide
CID 26960398
5-chloro-N-[2-(2-fluorophenoxy)ethyl]-N-methylpentanamide
CID 54875239

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoyl-1,4-diazepan-1-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide?
The IUPAC name of 2-(4-benzoyl-1,4-diazepan-1-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide (CID 78897950) is 2-(4-benzoyl-1,4-diazepan-1-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-(4-benzoyl-1,4-diazepan-1-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide?
The canonical SMILES for 2-(4-benzoyl-1,4-diazepan-1-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide is CN(CCOc1ccccc1F)C(=O)CN1CCCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 2-(4-benzoyl-1,4-diazepan-1-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide?
The InChIKey is NENVBXUHWKWMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-25(16-17-30-21-11-6-5-10-20(21)24)22(28)18-26-12-7-13-27(15-14-26)23(29)19-8-3-2-4-9-19/h2-6,8-11H,7,12-18H2,1H3.
What are the key properties of 2-(4-benzoyl-1,4-diazepan-1-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide?
2-(4-benzoyl-1,4-diazepan-1-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide has a molecular weight of 413.49 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoyl-1,4-diazepan-1-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide is sourced from PubChem (CID 78897950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).