1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-4-(4-chlorophenoxy)butan-1-one

C22H24ClNO6 — CID 74229061

IUPAC1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-4-(4-chlorophenoxy)butan-1-one
SMILESO=C(CCCOc1ccc(Cl)cc1)N1CCOC(COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H24ClNO6/c23-16-3-5-17(6-4-16)26-10-1-2-22(25)24-9-11-27-19(13-24)14-28-18-7-8-20-21(12-18)30-15-29-20/h3-8,12,19H,1-2,9-11,13-15H2
InChIKeyWQTKLPBKHLTYIO-UHFFFAOYSA-N
MW433.89 g/mol
LogP3.53
Rot. Bonds8

About 1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-4-(4-chlorophenoxy)butan-1-one

1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-4-(4-chlorophenoxy)butan-1-one (PubChem CID 74229061) has the molecular formula C22H24ClNO6 and a molecular weight of 433.89 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-4-(4-chlorophenoxy)butan-1-one.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-4-(4-chlorophenoxy)butan-1-one
PubChem CID74229061
Molecular FormulaC22H24ClNO6
Molecular Weight433.89 g/mol
Exact Mass433.13
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-4-(4-chlorophenoxy)butan-1-one
SMILESO=C(CCCOc1ccc(Cl)cc1)N1CCOC(COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H24ClNO6/c23-16-3-5-17(6-4-16)26-10-1-2-22(25)24-9-11-27-19(13-24)14-28-18-7-8-20-21(12-18)30-15-29-20/h3-8,12,19H,1-2,9-11,13-15H2
InChIKeyWQTKLPBKHLTYIO-UHFFFAOYSA-N
XLogP3.53
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-4-(4-chlorophenoxy)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-2-(9H-fluoren-9-yl)ethanone
CID 3762309
[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-phenylmethanone
CID 46156758
1-[(2S)-2-(aminomethyl)morpholin-4-yl]-2-(4-chlorophenoxy)ethanone
CID 42252620
2-(1,3-benzodioxol-5-yloxymethyl)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]morpholine
CID 10160750
2-(4-chlorophenoxy)-1-[2-[(2,4-difluorophenoxy)methyl]morpholin-4-yl]ethanone
CID 46041076
[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-(6-bromo-2-pyridinyl)methanone
CID 3740897
2-(4-methylphenoxy)-1-[(2S)-2-[(4-methylphenoxy)methyl]morpholin-4-yl]ethanone
CID 92757449
2-(2,6-difluorophenyl)-1-[2-[(4-fluorophenoxy)methyl]morpholin-4-yl]ethanone
CID 46100170
2-(2,6-difluorophenyl)-1-[(2S)-2-[(4-fluorophenoxy)methyl]morpholin-4-yl]ethanone
CID 92757982
[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-(2-methyl-5-phenylfuran-3-yl)methanone
CID 4993456
2-(3,5-dimethoxyphenyl)-1-[2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]ethanone
CID 46100167
(4-chlorophenyl)-[(2S)-2-[(3-fluorophenoxy)methyl]morpholin-4-yl]methanone
CID 93336807

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-4-(4-chlorophenoxy)butan-1-one?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-4-(4-chlorophenoxy)butan-1-one (CID 74229061) is 1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-4-(4-chlorophenoxy)butan-1-one.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-4-(4-chlorophenoxy)butan-1-one?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-4-(4-chlorophenoxy)butan-1-one is O=C(CCCOc1ccc(Cl)cc1)N1CCOC(COc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-4-(4-chlorophenoxy)butan-1-one?
The InChIKey is WQTKLPBKHLTYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO6/c23-16-3-5-17(6-4-16)26-10-1-2-22(25)24-9-11-27-19(13-24)14-28-18-7-8-20-21(12-18)30-15-29-20/h3-8,12,19H,1-2,9-11,13-15H2.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-4-(4-chlorophenoxy)butan-1-one?
1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-4-(4-chlorophenoxy)butan-1-one has a molecular weight of 433.89 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-4-(4-chlorophenoxy)butan-1-one is sourced from PubChem (CID 74229061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).