2-(2,4-dichlorophenoxy)-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]acetamide

C16H22Cl2N3O2+ — CID 7458620

IUPAC2-(2,4-dichlorophenoxy)-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]acetamide
SMILESCC(C)[NH+]1CCC(=NNC(=O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H21Cl2N3O2/c1-11(2)21-7-5-13(6-8-21)19-20-16(22)10-23-15-4-3-12(17)9-14(15)18/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,22)/p+1
InChIKeyXEXYQPYPYVDJPB-UHFFFAOYSA-O
MW359.28 g/mol
LogP1.93
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]acetamide

2-(2,4-dichlorophenoxy)-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]acetamide (PubChem CID 7458620) has the molecular formula C16H22Cl2N3O2+ and a molecular weight of 359.28 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]acetamide
PubChem CID7458620
Molecular FormulaC16H22Cl2N3O2+
Molecular Weight359.28 g/mol
Exact Mass358.11
IUPAC Name2-(2,4-dichlorophenoxy)-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]acetamide
SMILESCC(C)[NH+]1CCC(=NNC(=O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H21Cl2N3O2/c1-11(2)21-7-5-13(6-8-21)19-20-16(22)10-23-15-4-3-12(17)9-14(15)18/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,22)/p+1
InChIKeyXEXYQPYPYVDJPB-UHFFFAOYSA-O
XLogP1.93
TPSA55.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[(4-tert-butylcyclohexylidene)amino]-2-(4-chloro-2-methylphenoxy)acetamide
CID 4620122
2-(4-chloro-2-methylphenoxy)-N-[(1-ethylpiperidin-4-ylidene)amino]acetamide
CID 3263957
ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]piperidine-1-carboxylate
CID 9317266
2-(2,4-dichlorophenoxy)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102915108
2-(2,4-dichlorophenoxy)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 94223668
(2S)-2-(2,4-dichlorophenoxy)-N-[[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]hydrazinylidene]cyclohexylidene]amino]propanamide
CID 124538015
(2R)-2-(2,4-dichlorophenoxy)-N-[[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]hydrazinylidene]cyclohexylidene]amino]propanamide
CID 124538013
2-(2,4-dichlorophenoxy)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 39086752
N-(cyclohexylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
CID 5062453
2-(2,4-dichlorophenoxy)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide
CID 6135498
N-[1-(4-chlorophenyl)ethylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 1354153
2-(2,4-dichlorophenoxy)-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide
CID 1011507

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]acetamide (CID 7458620) is 2-(2,4-dichlorophenoxy)-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]acetamide is CC(C)[NH+]1CCC(=NNC(=O)COc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]acetamide?
The InChIKey is XEXYQPYPYVDJPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21Cl2N3O2/c1-11(2)21-7-5-13(6-8-21)19-20-16(22)10-23-15-4-3-12(17)9-14(15)18/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,22)/p+1.
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]acetamide?
2-(2,4-dichlorophenoxy)-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]acetamide has a molecular weight of 359.28 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]acetamide is sourced from PubChem (CID 7458620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).