1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one

C17H24N2O3 — CID 110796458

IUPAC1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)COc2ccc(C)cc2)CC1
InChIInChI=1S/C17H24N2O3/c1-3-16(20)18-9-4-10-19(12-11-18)17(21)13-22-15-7-5-14(2)6-8-15/h5-8H,3-4,9-13H2,1-2H3
InChIKeyVXWMYZGSKXPSLH-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.84
Rot. Bonds4

About 1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one

1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110796458) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID110796458
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)COc2ccc(C)cc2)CC1
InChIInChI=1S/C17H24N2O3/c1-3-16(20)18-9-4-10-19(12-11-18)17(21)13-22-15-7-5-14(2)6-8-15/h5-8H,3-4,9-13H2,1-2H3
InChIKeyVXWMYZGSKXPSLH-UHFFFAOYSA-N
XLogP1.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 110798942
1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 108547925
2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95749781
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-propylphenoxy)ethanone
CID 108544009
1-[4-[(2R)-butan-2-yl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 806922
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-propoxyphenoxy)ethanone
CID 112791371
1-[4-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 134061611
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
1-piperidin-1-yl-2-(4-propoxyphenoxy)ethanone
CID 4732677
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 110798611

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one (CID 110796458) is 1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)COc2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is VXWMYZGSKXPSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-3-16(20)18-9-4-10-19(12-11-18)17(21)13-22-15-7-5-14(2)6-8-15/h5-8H,3-4,9-13H2,1-2H3.
What are the key properties of 1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one?
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 304.39 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110796458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).