(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(2-oxo-1H-quinolin-3-yl)methylideneamino]butanamide

C20H17Cl2N3O3 — CID 136808208

IUPAC(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(2-oxo-1H-quinolin-3-yl)methylideneamino]butanamide
SMILESCC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C\c1cc2ccccc2[nH]c1=O
InChIInChI=1S/C20H17Cl2N3O3/c1-2-17(28-18-8-7-14(21)10-15(18)22)20(27)25-23-11-13-9-12-5-3-4-6-16(12)24-19(13)26/h3-11,17H,2H2,1H3,(H,24,26)(H,25,27)/b23-11-/t17-/m0/s1
InChIKeyBIWATLXIPCQLLH-CMBCABCVSA-N
MW418.28 g/mol
LogP4.14
Rot. Bonds6

About (2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(2-oxo-1H-quinolin-3-yl)methylideneamino]butanamide

(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(2-oxo-1H-quinolin-3-yl)methylideneamino]butanamide (PubChem CID 136808208) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is (2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(2-oxo-1H-quinolin-3-yl)methylideneamino]butanamide.

Molecular Properties

Compound Name(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(2-oxo-1H-quinolin-3-yl)methylideneamino]butanamide
PubChem CID136808208
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Name(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(2-oxo-1H-quinolin-3-yl)methylideneamino]butanamide
SMILESCC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C\c1cc2ccccc2[nH]c1=O
InChIInChI=1S/C20H17Cl2N3O3/c1-2-17(28-18-8-7-14(21)10-15(18)22)20(27)25-23-11-13-9-12-5-3-4-6-16(12)24-19(13)26/h3-11,17H,2H2,1H3,(H,24,26)(H,25,27)/b23-11-/t17-/m0/s1
InChIKeyBIWATLXIPCQLLH-CMBCABCVSA-N
XLogP4.14
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(2,4-dichlorophenoxy)-N-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]propanamide
CID 135615241
2-(4-chlorophenoxy)-N-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]propanamide
CID 135752432
3-chloro-N-[(2-oxo-1H-quinolin-3-yl)methylideneamino]benzamide
CID 4120444
(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-1H-indol-3-ylmethylideneamino]propanamide
CID 136672401
N-(4-chlorophenyl)-N'-[(2-oxo-1H-quinolin-3-yl)methylideneamino]oxamide
CID 5103569
N-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]tetradecanamide
CID 136503680
2-[(4-chlorophenyl)methoxy]-N-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]benzamide
CID 136503674
4-chloro-N-[2-oxo-2-[2-[(2-oxo-1H-quinolin-3-yl)methylidene]hydrazinyl]ethyl]benzamide
CID 3586346
3-chloro-N-[2-oxo-2-[2-[(2-oxo-1H-quinolin-3-yl)methylidene]hydrazinyl]ethyl]benzamide
CID 3548423
4-butoxy-N-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]benzamide
CID 135752255
2-[(4-chlorophenyl)sulfonylamino]-N-[(2-oxo-1H-quinolin-3-yl)methylideneamino]acetamide
CID 4058223
(2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]butanamide
CID 29057178

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(2-oxo-1H-quinolin-3-yl)methylideneamino]butanamide?
The IUPAC name of (2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(2-oxo-1H-quinolin-3-yl)methylideneamino]butanamide (CID 136808208) is (2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(2-oxo-1H-quinolin-3-yl)methylideneamino]butanamide.
What is the SMILES notation for (2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(2-oxo-1H-quinolin-3-yl)methylideneamino]butanamide?
The canonical SMILES for (2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(2-oxo-1H-quinolin-3-yl)methylideneamino]butanamide is CC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N/N=C\c1cc2ccccc2[nH]c1=O.
What is the InChIKey of (2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(2-oxo-1H-quinolin-3-yl)methylideneamino]butanamide?
The InChIKey is BIWATLXIPCQLLH-CMBCABCVSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c1-2-17(28-18-8-7-14(21)10-15(18)22)20(27)25-23-11-13-9-12-5-3-4-6-16(12)24-19(13)26/h3-11,17H,2H2,1H3,(H,24,26)(H,25,27)/b23-11-/t17-/m0/s1.
What are the key properties of (2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(2-oxo-1H-quinolin-3-yl)methylideneamino]butanamide?
(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(2-oxo-1H-quinolin-3-yl)methylideneamino]butanamide has a molecular weight of 418.28 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(2-oxo-1H-quinolin-3-yl)methylideneamino]butanamide is sourced from PubChem (CID 136808208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).