1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one

C19H28N2O3 — CID 110796689

IUPAC1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(C(=O)CCc2cccc(OC)c2)CC1
InChIInChI=1S/C19H28N2O3/c1-3-6-18(22)20-11-5-12-21(14-13-20)19(23)10-9-16-7-4-8-17(15-16)24-2/h4,7-8,15H,3,5-6,9-14H2,1-2H3
InChIKeyBPUZKOFNRHFDQU-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.49
Rot. Bonds6

About 1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one

1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110796689) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
PubChem CID110796689
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(C(=O)CCc2cccc(OC)c2)CC1
InChIInChI=1S/C19H28N2O3/c1-3-6-18(22)20-11-5-12-21(14-13-20)19(23)10-9-16-7-4-8-17(15-16)24-2/h4,7-8,15H,3,5-6,9-14H2,1-2H3
InChIKeyBPUZKOFNRHFDQU-UHFFFAOYSA-N
XLogP2.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 110796477
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110799357
1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797234
3-(3-methoxyphenyl)-1-(1,3-oxazinan-3-yl)propan-1-one
CID 110739650
5-(3-methoxyphenyl)-1-piperidin-1-ylpentan-1-one
CID 56974731
1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-one
CID 112536109
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
CID 134711808
ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929726
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914
1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]pentan-1-one
CID 110412296
3-(3-methoxyphenyl)-1-(4-propanoylpiperidin-1-yl)propan-1-one
CID 112536925

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one (CID 110796689) is 1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one is CCCC(=O)N1CCCN(C(=O)CCc2cccc(OC)c2)CC1.
What is the InChIKey of 1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is BPUZKOFNRHFDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-3-6-18(22)20-11-5-12-21(14-13-20)19(23)10-9-16-7-4-8-17(15-16)24-2/h4,7-8,15H,3,5-6,9-14H2,1-2H3.
What are the key properties of 1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one?
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 332.44 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 110796689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).