1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one

C19H30N2O3 — CID 110899794

IUPAC1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(CC(O)COc2cc(C)ccc2C)CC1
InChIInChI=1S/C19H30N2O3/c1-4-19(23)21-9-5-8-20(10-11-21)13-17(22)14-24-18-12-15(2)6-7-16(18)3/h6-7,12,17,22H,4-5,8-11,13-14H2,1-3H3
InChIKeyPDTFWUZKWQPVEZ-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.99
Rot. Bonds6

About 1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one

1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110899794) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID110899794
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(CC(O)COc2cc(C)ccc2C)CC1
InChIInChI=1S/C19H30N2O3/c1-4-19(23)21-9-5-8-20(10-11-21)13-17(22)14-24-18-12-15(2)6-7-16(18)3/h6-7,12,17,22H,4-5,8-11,13-14H2,1-3H3
InChIKeyPDTFWUZKWQPVEZ-UHFFFAOYSA-N
XLogP1.99
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46634139
(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005
1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 4320215
1-[4-(2-hydroxy-3-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one
CID 110899785
1-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-1,4-diazepan-1-yl]propan-1-one
CID 87021862
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 7689535
cyclopropyl-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 52533613
1-(2,4-dimethylphenoxy)-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 2770287
1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 16553382
(2R)-1-(2,5-dimethylphenoxy)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 30960704
1-[1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]pyrrolidin-2-one
CID 111102174
3-[1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-3-yl]propanamide
CID 110924117

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one (CID 110899794) is 1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(CC(O)COc2cc(C)ccc2C)CC1.
What is the InChIKey of 1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is PDTFWUZKWQPVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-4-19(23)21-9-5-8-20(10-11-21)13-17(22)14-24-18-12-15(2)6-7-16(18)3/h6-7,12,17,22H,4-5,8-11,13-14H2,1-3H3.
What are the key properties of 1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one?
1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 334.46 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110899794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).