trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-dimethylcyclopropane-1-carboxamide

C17H20Cl2N2O3 — CID 136714341

IUPACtrans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)ccc1O
InChIInChI=1S/C17H20Cl2N2O3/c1-4-24-13-7-10(5-6-12(13)22)9-20-21-16(23)15-11(8-14(18)19)17(15,2)3/h5-9,11,15,22H,4H2,1-3H3,(H,21,23)/b20-9-/t11-,15-/m1/s1
InChIKeyHXJAIYPOVGPKRG-NDZJURGHSA-N
MW371.26 g/mol
LogP3.83
Rot. Bonds6

About trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-dimethylcyclopropane-1-carboxamide

trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 136714341) has the molecular formula C17H20Cl2N2O3 and a molecular weight of 371.26 g/mol. Its IUPAC name is trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID136714341
Molecular FormulaC17H20Cl2N2O3
Molecular Weight371.26 g/mol
Exact Mass370.09
IUPAC Nametrans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)ccc1O
InChIInChI=1S/C17H20Cl2N2O3/c1-4-24-13-7-10(5-6-12(13)22)9-20-21-16(23)15-11(8-14(18)19)17(15,2)3/h5-9,11,15,22H,4H2,1-3H3,(H,21,23)/b20-9-/t11-,15-/m1/s1
InChIKeyHXJAIYPOVGPKRG-NDZJURGHSA-N
XLogP3.83
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]butanediamide
CID 135884833
N,N'-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]decanediamide
CID 135458926
2-(1-adamantyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135816260
3,4-diethoxy-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 137068274
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]tetradecanamide
CID 136676038
[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
CID 135422189
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]undecanamide
CID 135684070
[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135555015
4-bromo-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 1249575
4-tert-butyl-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 923419
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-ethylbenzamide
CID 135673769
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 135538343

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-dimethylcyclopropane-1-carboxamide (CID 136714341) is trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-dimethylcyclopropane-1-carboxamide is CCOc1cc(/C=N\NC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)ccc1O.
What is the InChIKey of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is HXJAIYPOVGPKRG-NDZJURGHSA-N. The full InChI is InChI=1S/C17H20Cl2N2O3/c1-4-24-13-7-10(5-6-12(13)22)9-20-21-16(23)15-11(8-14(18)19)17(15,2)3/h5-9,11,15,22H,4H2,1-3H3,(H,21,23)/b20-9-/t11-,15-/m1/s1.
What are the key properties of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-dimethylcyclopropane-1-carboxamide?
trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 371.26 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 136714341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).