2,4-bis(morpholin-4-ylmethyl)-6-(1,4-oxazepan-4-ylmethyl)phenol

C22H35N3O4 — CID 144964322

IUPAC2,4-bis(morpholin-4-ylmethyl)-6-(1,4-oxazepan-4-ylmethyl)phenol
SMILESOc1c(CN2CCCOCC2)cc(CN2CCOCC2)cc1CN1CCOCC1
InChIInChI=1S/C22H35N3O4/c26-22-20(17-23-2-1-8-27-9-3-23)14-19(16-24-4-10-28-11-5-24)15-21(22)18-25-6-12-29-13-7-25/h14-15,26H,1-13,16-18H2
InChIKeyOVZGKOUYUHHKTH-UHFFFAOYSA-N
MW405.54 g/mol
LogP1.28
Rot. Bonds6

About 2,4-bis(morpholin-4-ylmethyl)-6-(1,4-oxazepan-4-ylmethyl)phenol

2,4-bis(morpholin-4-ylmethyl)-6-(1,4-oxazepan-4-ylmethyl)phenol (PubChem CID 144964322) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2,4-bis(morpholin-4-ylmethyl)-6-(1,4-oxazepan-4-ylmethyl)phenol.

Molecular Properties

Compound Name2,4-bis(morpholin-4-ylmethyl)-6-(1,4-oxazepan-4-ylmethyl)phenol
PubChem CID144964322
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Name2,4-bis(morpholin-4-ylmethyl)-6-(1,4-oxazepan-4-ylmethyl)phenol
SMILESOc1c(CN2CCCOCC2)cc(CN2CCOCC2)cc1CN1CCOCC1
InChIInChI=1S/C22H35N3O4/c26-22-20(17-23-2-1-8-27-9-3-23)14-19(16-24-4-10-28-11-5-24)15-21(22)18-25-6-12-29-13-7-25/h14-15,26H,1-13,16-18H2
InChIKeyOVZGKOUYUHHKTH-UHFFFAOYSA-N
XLogP1.28
TPSA57.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol
CID 10462009
2-(morpholin-4-ylmethyl)-5-(piperidin-1-ylmethyl)benzene-1,4-diol
CID 90293198
2,6-bis(morpholin-4-ylmethyl)-4-propan-2-ylphenol
CID 3338042
[4-(1,4-oxazepan-4-ylmethyl)phenyl]methanol
CID 112631236
2-fluoro-4-(1,4-oxazepan-4-ylmethyl)phenol
CID 107694057
4-(1,4-oxazepan-4-ylmethyl)aniline
CID 62988786
4-(1,4-oxazepan-4-ylmethyl)pyridine-2-carboxylic acid
CID 63884770
2-methoxy-5-(1,4-oxazepan-4-ylmethyl)phenol
CID 82979671
3-amino-2,4,6-tris(morpholin-4-ylmethyl)phenol
CID 139658917
4-(fluoren-9-ylidenemethyl)-2,6-bis(morpholin-4-ylmethyl)phenol
CID 16681691
2-methoxy-4-methyl-6-(morpholin-4-ylmethyl)phenol
CID 58662167
2-amino-6-[[16-[(3-amino-2-hydroxy-5-methylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylphenol
CID 10578190

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(morpholin-4-ylmethyl)-6-(1,4-oxazepan-4-ylmethyl)phenol?
The IUPAC name of 2,4-bis(morpholin-4-ylmethyl)-6-(1,4-oxazepan-4-ylmethyl)phenol (CID 144964322) is 2,4-bis(morpholin-4-ylmethyl)-6-(1,4-oxazepan-4-ylmethyl)phenol.
What is the SMILES notation for 2,4-bis(morpholin-4-ylmethyl)-6-(1,4-oxazepan-4-ylmethyl)phenol?
The canonical SMILES for 2,4-bis(morpholin-4-ylmethyl)-6-(1,4-oxazepan-4-ylmethyl)phenol is Oc1c(CN2CCCOCC2)cc(CN2CCOCC2)cc1CN1CCOCC1.
What is the InChIKey of 2,4-bis(morpholin-4-ylmethyl)-6-(1,4-oxazepan-4-ylmethyl)phenol?
The InChIKey is OVZGKOUYUHHKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4/c26-22-20(17-23-2-1-8-27-9-3-23)14-19(16-24-4-10-28-11-5-24)15-21(22)18-25-6-12-29-13-7-25/h14-15,26H,1-13,16-18H2.
What are the key properties of 2,4-bis(morpholin-4-ylmethyl)-6-(1,4-oxazepan-4-ylmethyl)phenol?
2,4-bis(morpholin-4-ylmethyl)-6-(1,4-oxazepan-4-ylmethyl)phenol has a molecular weight of 405.54 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(morpholin-4-ylmethyl)-6-(1,4-oxazepan-4-ylmethyl)phenol is sourced from PubChem (CID 144964322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).