(4S)-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]azepan-4-ol

C19H31N3O — CID 171359274

IUPAC(4S)-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]azepan-4-ol
SMILESO[C@@]1(CN2CCN(CCc3ccccc3)CC2)CCCNCC1
InChIInChI=1S/C19H31N3O/c23-19(8-4-10-20-11-9-19)17-22-15-13-21(14-16-22)12-7-18-5-2-1-3-6-18/h1-3,5-6,20,23H,4,7-17H2/t19-/m0/s1
InChIKeyAXVKEDGUTRNMEW-IBGZPJMESA-N
MW317.48 g/mol
LogP1.35
Rot. Bonds5

About (4S)-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]azepan-4-ol

(4S)-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]azepan-4-ol (PubChem CID 171359274) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is (4S)-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]azepan-4-ol.

Molecular Properties

Compound Name(4S)-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]azepan-4-ol
PubChem CID171359274
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name(4S)-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]azepan-4-ol
SMILESO[C@@]1(CN2CCN(CCc3ccccc3)CC2)CCCNCC1
InChIInChI=1S/C19H31N3O/c23-19(8-4-10-20-11-9-19)17-22-15-13-21(14-16-22)12-7-18-5-2-1-3-6-18/h1-3,5-6,20,23H,4,7-17H2/t19-/m0/s1
InChIKeyAXVKEDGUTRNMEW-IBGZPJMESA-N
XLogP1.35
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S)-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]azepan-4-ol with MolForge

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Related Compounds

4-(Aminomethyl)-1-phenethylpiperidin-4-ol
CID 90271
US10689398, Example 87
CID 129053830
4-(Aminomethyl)-1-phenethylpiperidin-4-ol dihydrochloride
CID 3015166
2-[1-(3-Phenylpropyl)-2-piperazinyl]ethanol
CID 50938285
(3S)-3-[[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl]pyrrolidin-3-ol
CID 96404578
1-(1-Amino-3-phenylpropan-2-yl)-4-(trifluoromethyl)piperidin-4-ol
CID 45926103
1-[(2S)-1-amino-3-phenylpropan-2-yl]-4-(trifluoromethyl)piperidin-4-ol
CID 93047936
1-[(2R)-1-amino-3-phenylpropan-2-yl]-4-(trifluoromethyl)piperidin-4-ol
CID 93047937
1-(1-Amino-3-phenylpropan-2-yl)-4-(trifluoromethyl)piperidin-4-ol;azane
CID 121304837
3-(2-Phenylethyl)piperidin-3-ol
CID 63585877
3-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}piperidin-3-ol
CID 70766803
4-(Aminomethyl)-1-[2-(2-fluorophenyl)ethyl]piperidin-4-ol
CID 82298197

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]azepan-4-ol?
The IUPAC name of (4S)-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]azepan-4-ol (CID 171359274) is (4S)-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]azepan-4-ol.
What is the SMILES notation for (4S)-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]azepan-4-ol?
The canonical SMILES for (4S)-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]azepan-4-ol is O[C@@]1(CN2CCN(CCc3ccccc3)CC2)CCCNCC1.
What is the InChIKey of (4S)-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]azepan-4-ol?
The InChIKey is AXVKEDGUTRNMEW-IBGZPJMESA-N. The full InChI is InChI=1S/C19H31N3O/c23-19(8-4-10-20-11-9-19)17-22-15-13-21(14-16-22)12-7-18-5-2-1-3-6-18/h1-3,5-6,20,23H,4,7-17H2/t19-/m0/s1.
What are the key properties of (4S)-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]azepan-4-ol?
(4S)-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]azepan-4-ol has a molecular weight of 317.48 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]azepan-4-ol is sourced from PubChem (CID 171359274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).