(2R,6S)-1-benzyl-2-(2-hydroxyethyl)-1,4-diazepan-6-ol

C14H22N2O2 — CID 163246293

IUPAC(2R,6S)-1-benzyl-2-(2-hydroxyethyl)-1,4-diazepan-6-ol
SMILESOCC[C@@H]1CNC[C@H](O)CN1Cc1ccccc1
InChIInChI=1S/C14H22N2O2/c17-7-6-13-8-15-9-14(18)11-16(13)10-12-4-2-1-3-5-12/h1-5,13-15,17-18H,6-11H2/t13-,14+/m1/s1
InChIKeyLNULWXRGRLEDJD-KGLIPLIRSA-N
MW250.34 g/mol
LogP0.20
Rot. Bonds4

About (2R,6S)-1-benzyl-2-(2-hydroxyethyl)-1,4-diazepan-6-ol

(2R,6S)-1-benzyl-2-(2-hydroxyethyl)-1,4-diazepan-6-ol (PubChem CID 163246293) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2R,6S)-1-benzyl-2-(2-hydroxyethyl)-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(2R,6S)-1-benzyl-2-(2-hydroxyethyl)-1,4-diazepan-6-ol
PubChem CID163246293
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name(2R,6S)-1-benzyl-2-(2-hydroxyethyl)-1,4-diazepan-6-ol
SMILESOCC[C@@H]1CNC[C@H](O)CN1Cc1ccccc1
InChIInChI=1S/C14H22N2O2/c17-7-6-13-8-15-9-14(18)11-16(13)10-12-4-2-1-3-5-12/h1-5,13-15,17-18H,6-11H2/t13-,14+/m1/s1
InChIKeyLNULWXRGRLEDJD-KGLIPLIRSA-N
XLogP0.20
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,6R)-1-benzyl-6-(hydroxymethyl)piperazin-2-yl]methanol
CID 163511125
2-(4-benzylmorpholin-3-yl)ethanol
CID 53429129
2-[(2R)-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 95169829
2-(1-benzylpyrrolidin-2-yl)ethanol;ethane
CID 142002278
2-[(2R)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 7447550
[(2R,4S)-1-benzyl-4-methylpyrrolidin-2-yl]methanol
CID 23248612
(1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane
CID 98781096
[(2S)-1-benzyl-5-methylpiperazin-2-yl]methanol
CID 178163540
(3R,5R)-1-benzyl-5-(methoxymethyl)pyrrolidin-3-ol
CID 14117026
6-benzyl-3,6-diazabicyclo[3.2.0]heptane
CID 83669976
2-[(2R)-1-benzyl-4-[(4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol
CID 92764868
2-[(3R,4R,5S)-1-benzyl-5-methyl-4-(methylamino)pyrrolidin-3-yl]ethanol
CID 100988546

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-1-benzyl-2-(2-hydroxyethyl)-1,4-diazepan-6-ol?
The IUPAC name of (2R,6S)-1-benzyl-2-(2-hydroxyethyl)-1,4-diazepan-6-ol (CID 163246293) is (2R,6S)-1-benzyl-2-(2-hydroxyethyl)-1,4-diazepan-6-ol.
What is the SMILES notation for (2R,6S)-1-benzyl-2-(2-hydroxyethyl)-1,4-diazepan-6-ol?
The canonical SMILES for (2R,6S)-1-benzyl-2-(2-hydroxyethyl)-1,4-diazepan-6-ol is OCC[C@@H]1CNC[C@H](O)CN1Cc1ccccc1.
What is the InChIKey of (2R,6S)-1-benzyl-2-(2-hydroxyethyl)-1,4-diazepan-6-ol?
The InChIKey is LNULWXRGRLEDJD-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H22N2O2/c17-7-6-13-8-15-9-14(18)11-16(13)10-12-4-2-1-3-5-12/h1-5,13-15,17-18H,6-11H2/t13-,14+/m1/s1.
What are the key properties of (2R,6S)-1-benzyl-2-(2-hydroxyethyl)-1,4-diazepan-6-ol?
(2R,6S)-1-benzyl-2-(2-hydroxyethyl)-1,4-diazepan-6-ol has a molecular weight of 250.34 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-1-benzyl-2-(2-hydroxyethyl)-1,4-diazepan-6-ol is sourced from PubChem (CID 163246293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).