1-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-1,4-diazepan-1-yl]propan-1-one

C23H30N2O3 — CID 87021862

IUPAC1-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(CC(O)COc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C23H30N2O3/c1-2-23(27)25-14-6-13-24(15-16-25)17-21(26)18-28-22-11-9-20(10-12-22)19-7-4-3-5-8-19/h3-5,7-12,21,26H,2,6,13-18H2,1H3
InChIKeyZOXCEDQSKDUTCY-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.04
Rot. Bonds7

About 1-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-1,4-diazepan-1-yl]propan-1-one

1-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 87021862) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID87021862
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name1-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(CC(O)COc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C23H30N2O3/c1-2-23(27)25-14-6-13-24(15-16-25)17-21(26)18-28-22-11-9-20(10-12-22)19-7-4-3-5-8-19/h3-5,7-12,21,26H,2,6,13-18H2,1H3
InChIKeyZOXCEDQSKDUTCY-UHFFFAOYSA-N
XLogP3.04
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-hydroxy-3-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one
CID 110899785
1-(4-ethylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 3578916
1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 120704605
1-(4-phenylphenoxy)-3-piperazin-1-ylpropan-2-ol
CID 54773385
hydron;1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-phenoxyethanone;chloride
CID 649806
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 991009
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 2938679
2-[4-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]piperazin-1-yl]phenol
CID 27732487
1-(4-methylpiperidin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 2939361
1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one
CID 110899794
[4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 78849354
1-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]piperidine-4-carboxamide
CID 2520625

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-1,4-diazepan-1-yl]propan-1-one (CID 87021862) is 1-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(CC(O)COc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 1-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is ZOXCEDQSKDUTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-2-23(27)25-14-6-13-24(15-16-25)17-21(26)18-28-22-11-9-20(10-12-22)19-7-4-3-5-8-19/h3-5,7-12,21,26H,2,6,13-18H2,1H3.
What are the key properties of 1-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-1,4-diazepan-1-yl]propan-1-one?
1-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 382.50 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 87021862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).