2-(2-chlorophenoxy)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]acetamide

C22H27ClN3O3+ — CID 9315310

IUPAC2-(2-chlorophenoxy)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]acetamide
SMILESCOc1ccc(/C(C)=N\NC(=O)COc2ccccc2Cl)cc1C[NH+]1CCCC1
InChIInChI=1S/C22H26ClN3O3/c1-16(24-25-22(27)15-29-21-8-4-3-7-19(21)23)17-9-10-20(28-2)18(13-17)14-26-11-5-6-12-26/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3,(H,25,27)/p+1/b24-16-
InChIKeyFAPLITBUHYXNCD-JLPGSUDCSA-O
MW416.93 g/mol
LogP2.45
Rot. Bonds8

About 2-(2-chlorophenoxy)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]acetamide

2-(2-chlorophenoxy)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]acetamide (PubChem CID 9315310) has the molecular formula C22H27ClN3O3+ and a molecular weight of 416.93 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]acetamide
PubChem CID9315310
Molecular FormulaC22H27ClN3O3+
Molecular Weight416.93 g/mol
Exact Mass416.17
IUPAC Name2-(2-chlorophenoxy)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]acetamide
SMILESCOc1ccc(/C(C)=N\NC(=O)COc2ccccc2Cl)cc1C[NH+]1CCCC1
InChIInChI=1S/C22H26ClN3O3/c1-16(24-25-22(27)15-29-21-8-4-3-7-19(21)23)17-9-10-20(28-2)18(13-17)14-26-11-5-6-12-26/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3,(H,25,27)/p+1/b24-16-
InChIKeyFAPLITBUHYXNCD-JLPGSUDCSA-O
XLogP2.45
TPSA64.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 52.45
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

3,4-dimethoxy-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]benzamide
CID 9232532
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-2-(2-oxo-1-pyridinyl)acetamide
CID 8883873
2-(2,5-dimethylphenoxy)-N-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]acetamide
CID 9316017
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide
CID 9014897
2-(2,4-dichlorophenoxy)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 1351524
N-[(E)-1-(4-aminophenyl)ethylideneamino]-2-(2-chlorophenoxy)acetamide
CID 5416756
N-[1-(4-bromophenyl)ethylideneamino]-2-(2-chlorophenoxy)acetamide
CID 3367043
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-2-methylfuran-3-carboxamide
CID 9359533
[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]urea
CID 9017280
N-[(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]pyridin-2-amine
CID 9121744
N-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]pyridine-2-carboxamide
CID 9015637
4-fluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline
CID 9076321

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]acetamide?
The IUPAC name of 2-(2-chlorophenoxy)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]acetamide (CID 9315310) is 2-(2-chlorophenoxy)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]acetamide.
What is the SMILES notation for 2-(2-chlorophenoxy)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]acetamide?
The canonical SMILES for 2-(2-chlorophenoxy)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]acetamide is COc1ccc(/C(C)=N\NC(=O)COc2ccccc2Cl)cc1C[NH+]1CCCC1.
What is the InChIKey of 2-(2-chlorophenoxy)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]acetamide?
The InChIKey is FAPLITBUHYXNCD-JLPGSUDCSA-O. The full InChI is InChI=1S/C22H26ClN3O3/c1-16(24-25-22(27)15-29-21-8-4-3-7-19(21)23)17-9-10-20(28-2)18(13-17)14-26-11-5-6-12-26/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3,(H,25,27)/p+1/b24-16-.
What are the key properties of 2-(2-chlorophenoxy)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]acetamide?
2-(2-chlorophenoxy)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]acetamide has a molecular weight of 416.93 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]acetamide is sourced from PubChem (CID 9315310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).