4-(2,4-dichlorophenoxy)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]butanamide

C21H20Cl2N2O4 — CID 4272633

IUPAC4-(2,4-dichlorophenoxy)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]butanamide
SMILESC#CCOc1c(C=NNC(=O)CCCOc2ccc(Cl)cc2Cl)cccc1OC
InChIInChI=1S/C21H20Cl2N2O4/c1-3-11-29-21-15(6-4-7-19(21)27-2)14-24-25-20(26)8-5-12-28-18-10-9-16(22)13-17(18)23/h1,4,6-7,9-10,13-14H,5,8,11-12H2,2H3,(H,25,26)
InChIKeyCGUNBAYRSKSHNF-UHFFFAOYSA-N
MW435.31 g/mol
LogP4.32
Rot. Bonds10

About 4-(2,4-dichlorophenoxy)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]butanamide

4-(2,4-dichlorophenoxy)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]butanamide (PubChem CID 4272633) has the molecular formula C21H20Cl2N2O4 and a molecular weight of 435.31 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]butanamide
PubChem CID4272633
Molecular FormulaC21H20Cl2N2O4
Molecular Weight435.31 g/mol
Exact Mass434.08
IUPAC Name4-(2,4-dichlorophenoxy)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]butanamide
SMILESC#CCOc1c(C=NNC(=O)CCCOc2ccc(Cl)cc2Cl)cccc1OC
InChIInChI=1S/C21H20Cl2N2O4/c1-3-11-29-21-15(6-4-7-19(21)27-2)14-24-25-20(26)8-5-12-28-18-10-9-16(22)13-17(18)23/h1,4,6-7,9-10,13-14H,5,8,11-12H2,2H3,(H,25,26)
InChIKeyCGUNBAYRSKSHNF-UHFFFAOYSA-N
XLogP4.32
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dichlorophenoxy)-N-[(2-methylphenyl)methylideneamino]butanamide
CID 4169401
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide
CID 135609327
2-fluoro-N-[3-[2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 5028207
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide
CID 2254015
N-[(2-chloro-6-fluorophenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide
CID 3266836
N-[(2R)-1-[(2Z)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-(2,4-dichlorophenoxy)butanamide
CID 126018702
N-(2-bromophenyl)-N'-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]propanediamide
CID 4022638
[4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 4636100
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]pentanamide
CID 110506839
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide
CID 135555046
2-(2-chlorophenoxy)-N-[(4-methoxynaphthalen-1-yl)methylideneamino]acetamide
CID 3361863
4-(2,4-dichlorophenoxy)-N-prop-2-ynylbutanamide
CID 30600735

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]butanamide (CID 4272633) is 4-(2,4-dichlorophenoxy)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]butanamide is C#CCOc1c(C=NNC(=O)CCCOc2ccc(Cl)cc2Cl)cccc1OC.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]butanamide?
The InChIKey is CGUNBAYRSKSHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O4/c1-3-11-29-21-15(6-4-7-19(21)27-2)14-24-25-20(26)8-5-12-28-18-10-9-16(22)13-17(18)23/h1,4,6-7,9-10,13-14H,5,8,11-12H2,2H3,(H,25,26).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]butanamide?
4-(2,4-dichlorophenoxy)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]butanamide has a molecular weight of 435.31 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]butanamide is sourced from PubChem (CID 4272633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).