6-[(R)-[4-(diethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]-1,3-benzodioxol-5-ol

C22H29N2O4+ — CID 6993162

IUPAC6-[(R)-[4-(diethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]-1,3-benzodioxol-5-ol
SMILESCCN(CC)c1ccc([C@H](c2cc3c(cc2O)OCO3)[NH+]2CCOCC2)cc1
InChIInChI=1S/C22H28N2O4/c1-3-23(4-2)17-7-5-16(6-8-17)22(24-9-11-26-12-10-24)18-13-20-21(14-19(18)25)28-15-27-20/h5-8,13-14,22,25H,3-4,9-12,15H2,1-2H3/p+1/t22-/m1/s1
InChIKeyWJLSUMKZPXUAKY-JOCHJYFZSA-O
MW385.48 g/mol
LogP1.97
Rot. Bonds6

About 6-[(R)-[4-(diethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]-1,3-benzodioxol-5-ol

6-[(R)-[4-(diethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]-1,3-benzodioxol-5-ol (PubChem CID 6993162) has the molecular formula C22H29N2O4+ and a molecular weight of 385.48 g/mol. Its IUPAC name is 6-[(R)-[4-(diethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(R)-[4-(diethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]-1,3-benzodioxol-5-ol
PubChem CID6993162
Molecular FormulaC22H29N2O4+
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name6-[(R)-[4-(diethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]-1,3-benzodioxol-5-ol
SMILESCCN(CC)c1ccc([C@H](c2cc3c(cc2O)OCO3)[NH+]2CCOCC2)cc1
InChIInChI=1S/C22H28N2O4/c1-3-23(4-2)17-7-5-16(6-8-17)22(24-9-11-26-12-10-24)18-13-20-21(14-19(18)25)28-15-27-20/h5-8,13-14,22,25H,3-4,9-12,15H2,1-2H3/p+1/t22-/m1/s1
InChIKeyWJLSUMKZPXUAKY-JOCHJYFZSA-O
XLogP1.97
TPSA55.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

6-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-1,3-benzodioxol-5-ol
CID 6992756
6-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 7584187
5-(diethylamino)-2-[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol
CID 135774385
6-[(S)-(4-fluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
CID 92857334
6-(1-phenylethyl)-1,3-benzodioxol-5-ol
CID 13035012
6-benzhydryl-1,3-benzodioxol-5-ol
CID 139494942
2-morpholin-4-ium-4-yl-2-(6-nitro-1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 3364969
4-(difluoromethyl)-N,N-diethylaniline
CID 154791327
2-[4-(diethylamino)phenyl]-2-morpholin-4-ylacetic acid
CID 84751366
N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide
CID 108530599
N-[3-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 6973177
6-[(2-chlorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
CID 42651183

Frequently Asked Questions

What is the IUPAC name of 6-[(R)-[4-(diethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(R)-[4-(diethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]-1,3-benzodioxol-5-ol (CID 6993162) is 6-[(R)-[4-(diethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(R)-[4-(diethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(R)-[4-(diethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]-1,3-benzodioxol-5-ol is CCN(CC)c1ccc([C@H](c2cc3c(cc2O)OCO3)[NH+]2CCOCC2)cc1.
What is the InChIKey of 6-[(R)-[4-(diethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]-1,3-benzodioxol-5-ol?
The InChIKey is WJLSUMKZPXUAKY-JOCHJYFZSA-O. The full InChI is InChI=1S/C22H28N2O4/c1-3-23(4-2)17-7-5-16(6-8-17)22(24-9-11-26-12-10-24)18-13-20-21(14-19(18)25)28-15-27-20/h5-8,13-14,22,25H,3-4,9-12,15H2,1-2H3/p+1/t22-/m1/s1.
What are the key properties of 6-[(R)-[4-(diethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]-1,3-benzodioxol-5-ol?
6-[(R)-[4-(diethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]-1,3-benzodioxol-5-ol has a molecular weight of 385.48 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(R)-[4-(diethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 6993162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).