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

C16H24FN3O — CID 62839206

IUPAC2-(1,4-diazepan-1-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
SMILESCC(c1ccc(F)cc1)N(C)C(=O)CN1CCCNCC1
InChIInChI=1S/C16H24FN3O/c1-13(14-4-6-15(17)7-5-14)19(2)16(21)12-20-10-3-8-18-9-11-20/h4-7,13,18H,3,8-12H2,1-2H3
InChIKeyMNXFIJUABXDWMZ-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.64
Rot. Bonds4

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

2-(1,4-diazepan-1-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide (PubChem CID 62839206) has the molecular formula C16H24FN3O and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
PubChem CID62839206
Molecular FormulaC16H24FN3O
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC Name2-(1,4-diazepan-1-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
SMILESCC(c1ccc(F)cc1)N(C)C(=O)CN1CCCNCC1
InChIInChI=1S/C16H24FN3O/c1-13(14-4-6-15(17)7-5-14)19(2)16(21)12-20-10-3-8-18-9-11-20/h4-7,13,18H,3,8-12H2,1-2H3
InChIKeyMNXFIJUABXDWMZ-UHFFFAOYSA-N
XLogP1.64
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-[1-(4-methylphenyl)ethyl]-2-piperazin-1-ylacetamide
CID 60939432
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 134041775
2-(1,4-diazepan-1-yl)-N-methyl-N-(3-methylbutan-2-yl)acetamide
CID 62839862
N-butan-2-yl-2-[4-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 134019653
2-(1,4-diazepan-1-yl)-N-(2-hydroxypropyl)-N-methylacetamide
CID 62832566
1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119903870
1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903869
N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]-2-piperazin-1-ylacetamide
CID 54873710
(2R)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 124689630
(2S)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 124689638
1-[2-(4-fluorophenyl)propyl]-1,4-diazepane;hydrochloride
CID 120834349
2-(1,4-diazepan-1-yl)-N,N-di(propan-2-yl)acetamide;hydrochloride
CID 119906169

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide (CID 62839206) is 2-(1,4-diazepan-1-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide is CC(c1ccc(F)cc1)N(C)C(=O)CN1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The InChIKey is MNXFIJUABXDWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O/c1-13(14-4-6-15(17)7-5-14)19(2)16(21)12-20-10-3-8-18-9-11-20/h4-7,13,18H,3,8-12H2,1-2H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
2-(1,4-diazepan-1-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide has a molecular weight of 293.39 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 62839206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).