(3R,4S)-4-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol

C18H28N2O4 — CID 74251336

IUPAC(3R,4S)-4-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol
SMILESOCCOc1cccc(CN2CCCN([C@H]3COC[C@@H]3O)CC2)c1
InChIInChI=1S/C18H28N2O4/c21-9-10-24-16-4-1-3-15(11-16)12-19-5-2-6-20(8-7-19)17-13-23-14-18(17)22/h1,3-4,11,17-18,21-22H,2,5-10,12-14H2/t17-,18-/m0/s1
InChIKeyBWTRCSQHZQTHHO-ROUUACIJSA-N
MW336.43 g/mol
LogP0.33
Rot. Bonds6

About (3R,4S)-4-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol

(3R,4S)-4-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol (PubChem CID 74251336) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is (3R,4S)-4-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol
PubChem CID74251336
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(3R,4S)-4-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol
SMILESOCCOc1cccc(CN2CCCN([C@H]3COC[C@@H]3O)CC2)c1
InChIInChI=1S/C18H28N2O4/c21-9-10-24-16-4-1-3-15(11-16)12-19-5-2-6-20(8-7-19)17-13-23-14-18(17)22/h1,3-4,11,17-18,21-22H,2,5-10,12-14H2/t17-,18-/m0/s1
InChIKeyBWTRCSQHZQTHHO-ROUUACIJSA-N
XLogP0.33
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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2-[3-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]phenoxy]ethanol
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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol?
The IUPAC name of (3R,4S)-4-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol (CID 74251336) is (3R,4S)-4-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol.
What is the SMILES notation for (3R,4S)-4-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol?
The canonical SMILES for (3R,4S)-4-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol is OCCOc1cccc(CN2CCCN([C@H]3COC[C@@H]3O)CC2)c1.
What is the InChIKey of (3R,4S)-4-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol?
The InChIKey is BWTRCSQHZQTHHO-ROUUACIJSA-N. The full InChI is InChI=1S/C18H28N2O4/c21-9-10-24-16-4-1-3-15(11-16)12-19-5-2-6-20(8-7-19)17-13-23-14-18(17)22/h1,3-4,11,17-18,21-22H,2,5-10,12-14H2/t17-,18-/m0/s1.
What are the key properties of (3R,4S)-4-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol?
(3R,4S)-4-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol has a molecular weight of 336.43 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol is sourced from PubChem (CID 74251336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).