1-[4-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone

C22H35N3O3 — CID 97285514

IUPAC1-[4-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2ccccc2OC[C@@H](O)CN2CCCCC2)CC1
InChIInChI=1S/C22H35N3O3/c1-19(26)25-13-7-12-24(14-15-25)16-20-8-3-4-9-22(20)28-18-21(27)17-23-10-5-2-6-11-23/h3-4,8-9,21,27H,2,5-7,10-18H2,1H3/t21-/m0/s1
InChIKeyRWCUTUPNNNXJHO-NRFANRHFSA-N
MW389.54 g/mol
LogP1.97
Rot. Bonds7

About 1-[4-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone

1-[4-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 97285514) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-[4-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID97285514
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Name1-[4-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2ccccc2OC[C@@H](O)CN2CCCCC2)CC1
InChIInChI=1S/C22H35N3O3/c1-19(26)25-13-7-12-24(14-15-25)16-20-8-3-4-9-22(20)28-18-21(27)17-23-10-5-2-6-11-23/h3-4,8-9,21,27H,2,5-7,10-18H2,1H3/t21-/m0/s1
InChIKeyRWCUTUPNNNXJHO-NRFANRHFSA-N
XLogP1.97
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

3-[4-[[2-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperazin-1-yl]propanamide
CID 29218545
(2R)-1-[2-(piperidin-1-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97280232
1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 72900063
1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone
CID 2968485
1-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile
CID 97272514
1-[[2-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile
CID 97272513
1-cyclopentyl-4-[[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-2-one
CID 45211340
1-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]ethanone
CID 17471466
(2R)-1-[2-(6-oxa-9-azaspiro[4.5]decan-9-ylmethyl)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 97274933
(2R)-1-(2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 1149958
1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 16807396
(2R)-1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2141702

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone (CID 97285514) is 1-[4-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(Cc2ccccc2OC[C@@H](O)CN2CCCCC2)CC1.
What is the InChIKey of 1-[4-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is RWCUTUPNNNXJHO-NRFANRHFSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-19(26)25-13-7-12-24(14-15-25)16-20-8-3-4-9-22(20)28-18-21(27)17-23-10-5-2-6-11-23/h3-4,8-9,21,27H,2,5-7,10-18H2,1H3/t21-/m0/s1.
What are the key properties of 1-[4-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 389.54 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 97285514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).