3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide

C21H18ClN3O4 — CID 87419196

IUPAC3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
SMILESCNC(=O)COc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C21H18ClN3O4/c1-23-20(27)12-29-19-9-7-14(15-4-2-3-5-16(15)19)11-24-25-21(28)13-6-8-18(26)17(22)10-13/h2-11,26H,12H2,1H3,(H,23,27)(H,25,28)/b24-11+
InChIKeyXOCLCEHNDUZBFI-BHGWPJFGSA-N
MW411.85 g/mol
LogP3.09
Rot. Bonds6

About 3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide (PubChem CID 87419196) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
PubChem CID87419196
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
SMILESCNC(=O)COc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C21H18ClN3O4/c1-23-20(27)12-29-19-9-7-14(15-4-2-3-5-16(15)19)11-24-25-21(28)13-6-8-18(26)17(22)10-13/h2-11,26H,12H2,1H3,(H,23,27)(H,25,28)/b24-11+
InChIKeyXOCLCEHNDUZBFI-BHGWPJFGSA-N
XLogP3.09
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092111
3-chloro-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514166
3-chloro-N-[(E)-[4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092370
3-chloro-4-hydroxy-N-[(E)-[4-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 59092413
tert-butyl 4-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate
CID 59092417
tert-butyl 4-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate
CID 72514403
3-chloro-N-[(E)-[4-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092586
3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72513815
3-chloro-N-[(E)-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092583
methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate
CID 59092259
3-chloro-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092201

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide (CID 87419196) is 3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide is CNC(=O)COc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12.
What is the InChIKey of 3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide?
The InChIKey is XOCLCEHNDUZBFI-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-23-20(27)12-29-19-9-7-14(15-4-2-3-5-16(15)19)11-24-25-21(28)13-6-8-18(26)17(22)10-13/h2-11,26H,12H2,1H3,(H,23,27)(H,25,28)/b24-11+.
What are the key properties of 3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide?
3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide has a molecular weight of 411.85 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 87419196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).