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

C23H30N2O3 — CID 78849354

IUPAC[4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]-phenylmethanone
SMILESCc1cc(C)cc(OCC(O)CN2CCCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C23H30N2O3/c1-18-13-19(2)15-22(14-18)28-17-21(26)16-24-9-6-10-25(12-11-24)23(27)20-7-4-3-5-8-20/h3-5,7-8,13-15,21,26H,6,9-12,16-17H2,1-2H3
InChIKeyIIINZRAJLGHMRO-UHFFFAOYSA-N
MW382.50 g/mol
LogP2.89
Rot. Bonds6

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

[4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]-phenylmethanone (PubChem CID 78849354) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is [4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]-phenylmethanone
PubChem CID78849354
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name[4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]-phenylmethanone
SMILESCc1cc(C)cc(OCC(O)CN2CCCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C23H30N2O3/c1-18-13-19(2)15-22(14-18)28-17-21(26)16-24-9-6-10-25(12-11-24)23(27)20-7-4-3-5-8-20/h3-5,7-8,13-15,21,26H,6,9-12,16-17H2,1-2H3
InChIKeyIIINZRAJLGHMRO-UHFFFAOYSA-N
XLogP2.89
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]-phenylmethanone with MolForge

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Related Compounds

[4-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone
CID 31591068
1-(3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3386373
(3-aminophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone
CID 119881234
[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1119141
1-[4-(2-hydroxy-3-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one
CID 110899785
[4-[3-(3-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride
CID 126476891
(2R)-1-(3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 764656
1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride
CID 21237844
[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3671492
[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone
CID 3144428
1-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-1,4-diazepan-1-yl]propan-1-one
CID 87021862
1-(3,5-dimethylphenoxy)-3-(4-propan-2-ylpiperazin-1-yl)propan-2-ol
CID 110887833

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]-phenylmethanone?
The IUPAC name of [4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]-phenylmethanone (CID 78849354) is [4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]-phenylmethanone?
The canonical SMILES for [4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]-phenylmethanone is Cc1cc(C)cc(OCC(O)CN2CCCN(C(=O)c3ccccc3)CC2)c1.
What is the InChIKey of [4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]-phenylmethanone?
The InChIKey is IIINZRAJLGHMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-18-13-19(2)15-22(14-18)28-17-21(26)16-24-9-6-10-25(12-11-24)23(27)20-7-4-3-5-8-20/h3-5,7-8,13-15,21,26H,6,9-12,16-17H2,1-2H3.
What are the key properties of [4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]-phenylmethanone?
[4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]-phenylmethanone has a molecular weight of 382.50 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]-phenylmethanone is sourced from PubChem (CID 78849354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).