4-(4-chloro-2-methylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide

C22H21ClN2O3 — CID 4623912

IUPAC4-(4-chloro-2-methylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NN=Cc1c(O)ccc2ccccc12
InChIInChI=1S/C22H21ClN2O3/c1-15-13-17(23)9-11-21(15)28-12-4-7-22(27)25-24-14-19-18-6-3-2-5-16(18)8-10-20(19)26/h2-3,5-6,8-11,13-14,26H,4,7,12H2,1H3,(H,25,27)
InChIKeyVTEXYPDVGWKQOG-UHFFFAOYSA-N
MW396.87 g/mol
LogP4.82
Rot. Bonds7

About 4-(4-chloro-2-methylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide

4-(4-chloro-2-methylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide (PubChem CID 4623912) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide
PubChem CID4623912
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Name4-(4-chloro-2-methylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NN=Cc1c(O)ccc2ccccc12
InChIInChI=1S/C22H21ClN2O3/c1-15-13-17(23)9-11-21(15)28-12-4-7-22(27)25-24-14-19-18-6-3-2-5-16(18)8-10-20(19)26/h2-3,5-6,8-11,13-14,26H,4,7,12H2,1H3,(H,25,27)
InChIKeyVTEXYPDVGWKQOG-UHFFFAOYSA-N
XLogP4.82
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

4-(4-chloro-2-methylphenoxy)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide
CID 135738466
2-(4-chloro-2-methylphenoxy)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135837461
2-(2,4-dichlorophenoxy)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135738463
4-(4-chloro-2-methylphenoxy)-N-[(3-hydroxyphenyl)methylideneamino]butanamide
CID 5083065
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]hexanediamide
CID 135616078
N,N'-bis[(2-hydroxynaphthalen-1-yl)methylideneamino]heptanediamide
CID 3500050
N-(3-chlorophenyl)-N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide
CID 3269518
4-(4-chloro-2-methylphenoxy)-N-[(4-fluorophenyl)methylideneamino]butanamide
CID 4658763
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]dodecanamide
CID 5068789
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]undecanamide
CID 135738478
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 172961658
N-(butan-2-ylideneamino)-4-(4-chloro-2-methylphenoxy)butanamide
CID 4060154

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide (CID 4623912) is 4-(4-chloro-2-methylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide is Cc1cc(Cl)ccc1OCCCC(=O)NN=Cc1c(O)ccc2ccccc12.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide?
The InChIKey is VTEXYPDVGWKQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-15-13-17(23)9-11-21(15)28-12-4-7-22(27)25-24-14-19-18-6-3-2-5-16(18)8-10-20(19)26/h2-3,5-6,8-11,13-14,26H,4,7,12H2,1H3,(H,25,27).
What are the key properties of 4-(4-chloro-2-methylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide?
4-(4-chloro-2-methylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide has a molecular weight of 396.87 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide is sourced from PubChem (CID 4623912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).