3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one

C18H26N2O3 — CID 110796477

IUPAC3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)CCc2cccc(OC)c2)CC1
InChIInChI=1S/C18H26N2O3/c1-3-17(21)19-10-5-11-20(13-12-19)18(22)9-8-15-6-4-7-16(14-15)23-2/h4,6-7,14H,3,5,8-13H2,1-2H3
InChIKeyPHSUPLWJHXBQGQ-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.10
Rot. Bonds5

About 3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one

3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 110796477) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID110796477
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)CCc2cccc(OC)c2)CC1
InChIInChI=1S/C18H26N2O3/c1-3-17(21)19-10-5-11-20(13-12-19)18(22)9-8-15-6-4-7-16(14-15)23-2/h4,6-7,14H,3,5,8-13H2,1-2H3
InChIKeyPHSUPLWJHXBQGQ-UHFFFAOYSA-N
XLogP2.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796689
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
3-(3-methoxyphenyl)-1-(4-propanoylpiperidin-1-yl)propan-1-one
CID 112536925
3-(3-methoxyphenyl)-1-(1,3-oxazinan-3-yl)propan-1-one
CID 110739650
1-[4-[3-(3-methoxyphenyl)propyl]piperazin-1-yl]propan-1-one
CID 110358226
5-(3-methoxyphenyl)-1-piperidin-1-ylpentan-1-one
CID 56974731
1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-one
CID 112536109
1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797234
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-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 79410444

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one (CID 110796477) is 3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one is CCC(=O)N1CCCN(C(=O)CCc2cccc(OC)c2)CC1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is PHSUPLWJHXBQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-3-17(21)19-10-5-11-20(13-12-19)18(22)9-8-15-6-4-7-16(14-15)23-2/h4,6-7,14H,3,5,8-13H2,1-2H3.
What are the key properties of 3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one?
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 318.42 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 110796477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).