N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide

C21H20ClN3O3 — CID 137122829

IUPACN-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
SMILESCCOc1cc(/C=N\NC(=O)CNc2cccc3ccccc23)cc(Cl)c1O
InChIInChI=1S/C21H20ClN3O3/c1-2-28-19-11-14(10-17(22)21(19)27)12-24-25-20(26)13-23-18-9-5-7-15-6-3-4-8-16(15)18/h3-12,23,27H,2,13H2,1H3,(H,25,26)/b24-12-
InChIKeyDFISCYBRXLGFDH-MSXFZWOLSA-N
MW397.86 g/mol
LogP4.16
Rot. Bonds7

About N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide

N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide (PubChem CID 137122829) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
PubChem CID137122829
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC NameN-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
SMILESCCOc1cc(/C=N\NC(=O)CNc2cccc3ccccc23)cc(Cl)c1O
InChIInChI=1S/C21H20ClN3O3/c1-2-28-19-11-14(10-17(22)21(19)27)12-24-25-20(26)13-23-18-9-5-7-15-6-3-4-8-16(15)18/h3-12,23,27H,2,13H2,1H3,(H,25,26)/b24-12-
InChIKeyDFISCYBRXLGFDH-MSXFZWOLSA-N
XLogP4.16
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(3,4-diethoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 1350700
N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 3874837
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylpropanamide
CID 137168721
N'-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 137059421
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135643375
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-hydroxybenzamide
CID 135673817
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 135641791
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 136789438
tert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 136831624
(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 137138694
2-bromo-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135554853
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-diphenylacetamide
CID 137156032

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide?
The IUPAC name of N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide (CID 137122829) is N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide.
What is the SMILES notation for N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide?
The canonical SMILES for N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide is CCOc1cc(/C=N\NC(=O)CNc2cccc3ccccc23)cc(Cl)c1O.
What is the InChIKey of N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide?
The InChIKey is DFISCYBRXLGFDH-MSXFZWOLSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-2-28-19-11-14(10-17(22)21(19)27)12-24-25-20(26)13-23-18-9-5-7-15-6-3-4-8-16(15)18/h3-12,23,27H,2,13H2,1H3,(H,25,26)/b24-12-.
What are the key properties of N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide?
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide has a molecular weight of 397.86 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide is sourced from PubChem (CID 137122829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).