N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide

C22H24ClN3O6 — CID 126005659

IUPACN-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide
SMILESCOc1cc(/C=N/NC(=O)CN2CCOCC2)cc(Cl)c1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24ClN3O6/c1-28-20-10-16(11-24-25-21(27)12-26-4-6-29-7-5-26)8-17(23)22(20)30-13-15-2-3-18-19(9-15)32-14-31-18/h2-3,8-11H,4-7,12-14H2,1H3,(H,25,27)/b24-11+
InChIKeyVYLVEMYVAPZXIA-BHGWPJFGSA-N
MW461.90 g/mol
LogP2.44
Rot. Bonds8

About N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide

N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide (PubChem CID 126005659) has the molecular formula C22H24ClN3O6 and a molecular weight of 461.90 g/mol. Its IUPAC name is N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide
PubChem CID126005659
Molecular FormulaC22H24ClN3O6
Molecular Weight461.90 g/mol
Exact Mass461.14
IUPAC NameN-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide
SMILESCOc1cc(/C=N/NC(=O)CN2CCOCC2)cc(Cl)c1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24ClN3O6/c1-28-20-10-16(11-24-25-21(27)12-26-4-6-29-7-5-26)8-17(23)22(20)30-13-15-2-3-18-19(9-15)32-14-31-18/h2-3,8-11H,4-7,12-14H2,1H3,(H,25,27)/b24-11+
InChIKeyVYLVEMYVAPZXIA-BHGWPJFGSA-N
XLogP2.44
TPSA90.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.90
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 126006365
N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 126002300
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 124533896
N-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide;hydrochloride
CID 171155004
2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide
CID 126168423
N-[(E)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 124533906
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 135956316
N-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 6877310
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 126001303
N-[(E)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 6876349
[2,6-dimethoxy-4-[(Z)-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]hydrazinylidene]methyl]phenyl] acetate
CID 6008456
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 3127479

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide (CID 126005659) is N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide is COc1cc(/C=N/NC(=O)CN2CCOCC2)cc(Cl)c1OCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide?
The InChIKey is VYLVEMYVAPZXIA-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H24ClN3O6/c1-28-20-10-16(11-24-25-21(27)12-26-4-6-29-7-5-26)8-17(23)22(20)30-13-15-2-3-18-19(9-15)32-14-31-18/h2-3,8-11H,4-7,12-14H2,1H3,(H,25,27)/b24-11+.
What are the key properties of N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide?
N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide has a molecular weight of 461.90 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 126005659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).