N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide

C21H18Cl3N3O4 — CID 3553064

IUPACN'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
SMILESC#CCOc1c(Cl)cc(C=NNC(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1OCC
InChIInChI=1S/C21H18Cl3N3O4/c1-3-7-31-21-17(24)8-13(9-18(21)30-4-2)12-25-27-20(29)11-19(28)26-14-5-6-15(22)16(23)10-14/h1,5-6,8-10,12H,4,7,11H2,2H3,(H,26,28)(H,27,29)
InChIKeyMNNXIKYZMSGROO-UHFFFAOYSA-N
MW482.75 g/mol
LogP4.54
Rot. Bonds9

About N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide

N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide (PubChem CID 3553064) has the molecular formula C21H18Cl3N3O4 and a molecular weight of 482.75 g/mol. Its IUPAC name is N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
PubChem CID3553064
Molecular FormulaC21H18Cl3N3O4
Molecular Weight482.75 g/mol
Exact Mass481.04
IUPAC NameN'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
SMILESC#CCOc1c(Cl)cc(C=NNC(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1OCC
InChIInChI=1S/C21H18Cl3N3O4/c1-3-7-31-21-17(24)8-13(9-18(21)30-4-2)12-25-27-20(29)11-19(28)26-14-5-6-15(22)16(23)10-14/h1,5-6,8-10,12H,4,7,11H2,2H3,(H,26,28)(H,27,29)
InChIKeyMNNXIKYZMSGROO-UHFFFAOYSA-N
XLogP4.54
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.75
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 4026318
N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3430902
N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
CID 3670628
N-(3,4-dichlorophenyl)-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 171979471
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169499
N-(3,4-dichlorophenyl)-N'-[(Z)-(4-ethoxyphenyl)methylideneamino]propanediamide
CID 5440770
ethyl N-[(1R)-3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 126009525
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
CID 4242153
N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 3999542
N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide
CID 4544103
(NZ)-N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 124581265
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19059999

Frequently Asked Questions

What is the IUPAC name of N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide?
The IUPAC name of N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide (CID 3553064) is N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide.
What is the SMILES notation for N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide?
The canonical SMILES for N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide is C#CCOc1c(Cl)cc(C=NNC(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1OCC.
What is the InChIKey of N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide?
The InChIKey is MNNXIKYZMSGROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N3O4/c1-3-7-31-21-17(24)8-13(9-18(21)30-4-2)12-25-27-20(29)11-19(28)26-14-5-6-15(22)16(23)10-14/h1,5-6,8-10,12H,4,7,11H2,2H3,(H,26,28)(H,27,29).
What are the key properties of N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide?
N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide has a molecular weight of 482.75 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide is sourced from PubChem (CID 3553064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).