2-(4-acetyl-1,4-diazepan-1-yl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide

C17H24FN3O2 — CID 35269920

IUPAC2-(4-acetyl-1,4-diazepan-1-yl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
SMILESCC(=O)N1CCCN(CC(=O)NCc2ccc(F)c(C)c2)CC1
InChIInChI=1S/C17H24FN3O2/c1-13-10-15(4-5-16(13)18)11-19-17(23)12-20-6-3-7-21(9-8-20)14(2)22/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,19,23)
InChIKeyXVGLDUWLWZYUPM-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.30
Rot. Bonds4

About 2-(4-acetyl-1,4-diazepan-1-yl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide

2-(4-acetyl-1,4-diazepan-1-yl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide (PubChem CID 35269920) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-(4-acetyl-1,4-diazepan-1-yl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-acetyl-1,4-diazepan-1-yl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
PubChem CID35269920
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name2-(4-acetyl-1,4-diazepan-1-yl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
SMILESCC(=O)N1CCCN(CC(=O)NCc2ccc(F)c(C)c2)CC1
InChIInChI=1S/C17H24FN3O2/c1-13-10-15(4-5-16(13)18)11-19-17(23)12-20-6-3-7-21(9-8-20)14(2)22/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,19,23)
InChIKeyXVGLDUWLWZYUPM-UHFFFAOYSA-N
XLogP1.30
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluoro-3-methylphenyl)methyl]-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 62547054
N-[(4-fluoro-3-methylphenyl)methyl]-2-(3-hydroxypyrrolidin-1-yl)acetamide
CID 55132319
2-(4-acetylpiperazin-1-yl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 32808855
ethyl 1-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 32817292
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 36877786
N-[(4-fluoro-3-methylphenyl)methyl]-2-[3-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 63264114
2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 8904372
N-[(3-fluoro-4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide
CID 41444161
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 60514264
2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 108997193
1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide
CID 30886315
N-[(2-fluorophenyl)methyl]-2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide
CID 31313746

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide?
The IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide (CID 35269920) is 2-(4-acetyl-1,4-diazepan-1-yl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-acetyl-1,4-diazepan-1-yl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-(4-acetyl-1,4-diazepan-1-yl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide is CC(=O)N1CCCN(CC(=O)NCc2ccc(F)c(C)c2)CC1.
What is the InChIKey of 2-(4-acetyl-1,4-diazepan-1-yl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide?
The InChIKey is XVGLDUWLWZYUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O2/c1-13-10-15(4-5-16(13)18)11-19-17(23)12-20-6-3-7-21(9-8-20)14(2)22/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,19,23).
What are the key properties of 2-(4-acetyl-1,4-diazepan-1-yl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide?
2-(4-acetyl-1,4-diazepan-1-yl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide has a molecular weight of 321.40 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-1,4-diazepan-1-yl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide is sourced from PubChem (CID 35269920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).