1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone

C19H30N2O3 — CID 111120281

IUPAC1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone
SMILESCCCN1CCCN(CC(O)COc2cccc(C(C)=O)c2)CC1
InChIInChI=1S/C19H30N2O3/c1-3-8-20-9-5-10-21(12-11-20)14-18(23)15-24-19-7-4-6-17(13-19)16(2)22/h4,6-7,13,18,23H,3,5,8-12,14-15H2,1-2H3
InChIKeyOIPZYCBIMWRBPN-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.05
Rot. Bonds8

About 1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone

1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone (PubChem CID 111120281) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone
PubChem CID111120281
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone
SMILESCCCN1CCCN(CC(O)COc2cccc(C(C)=O)c2)CC1
InChIInChI=1S/C19H30N2O3/c1-3-8-20-9-5-10-21(12-11-20)14-18(23)15-24-19-7-4-6-17(13-19)16(2)22/h4,6-7,13,18,23H,3,5,8-12,14-15H2,1-2H3
InChIKeyOIPZYCBIMWRBPN-UHFFFAOYSA-N
XLogP2.05
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone
CID 55346104
1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 31061773
1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone
CID 111107421
1-(3-aminophenoxy)-3-(4-propylpiperazin-1-yl)propan-2-ol
CID 43364505
1-[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 11314650
1-[3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 10738043
1-[3-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propoxy]phenyl]ethanone
CID 55361764
1-[3-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 4282416
ethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate
CID 86977623
1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 4832202
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
1-[3-(2-hydroxy-3-pyrazol-1-ylpropoxy)phenyl]ethanone
CID 109411614

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone?
The IUPAC name of 1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone (CID 111120281) is 1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone is CCCN1CCCN(CC(O)COc2cccc(C(C)=O)c2)CC1.
What is the InChIKey of 1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone?
The InChIKey is OIPZYCBIMWRBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-3-8-20-9-5-10-21(12-11-20)14-18(23)15-24-19-7-4-6-17(13-19)16(2)22/h4,6-7,13,18,23H,3,5,8-12,14-15H2,1-2H3.
What are the key properties of 1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone?
1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone has a molecular weight of 334.46 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone is sourced from PubChem (CID 111120281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).