ethyl 1-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperidine-4-carboxylate

C17H22ClN3O3 — CID 169367907

IUPACethyl 1-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccccc2/N=C(\N)CCl)CC1
InChIInChI=1S/C17H22ClN3O3/c1-2-24-17(23)12-7-9-21(10-8-12)16(22)13-5-3-4-6-14(13)20-15(19)11-18/h3-6,12H,2,7-11H2,1H3,(H2,19,20)
InChIKeyADEVMZZWGMEPMH-UHFFFAOYSA-N
MW351.83 g/mol
LogP2.33
Rot. Bonds5

About ethyl 1-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperidine-4-carboxylate

ethyl 1-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperidine-4-carboxylate (PubChem CID 169367907) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is ethyl 1-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperidine-4-carboxylate
PubChem CID169367907
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Nameethyl 1-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccccc2/N=C(\N)CCl)CC1
InChIInChI=1S/C17H22ClN3O3/c1-2-24-17(23)12-7-9-21(10-8-12)16(22)13-5-3-4-6-14(13)20-15(19)11-18/h3-6,12H,2,7-11H2,1H3,(H2,19,20)
InChIKeyADEVMZZWGMEPMH-UHFFFAOYSA-N
XLogP2.33
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(2-amino-3-chlorobenzoyl)piperidine-4-carboxylate
CID 115540184
ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperidine-3-carboxylate
CID 168604204
ethyl 1-(2-amino-3-fluorobenzoyl)piperidine-4-carboxylate
CID 80503441
ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-4-carboxylate
CID 2813431
ethyl 1-[2-[(2-chlorophenyl)methoxy]benzoyl]piperidine-4-carboxylate
CID 27555052
hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate
CID 91734475
ethyl 1-[2-(furan-2-yl)benzoyl]piperidine-4-carboxylate
CID 168527063
ethyl 1-(2-chloro-5-hydroxybenzoyl)piperidine-4-carboxylate
CID 106501349
ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate
CID 95970660
ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43333531
ethyl 1-(2-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322202
ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730817

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperidine-4-carboxylate (CID 169367907) is ethyl 1-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccccc2/N=C(\N)CCl)CC1.
What is the InChIKey of ethyl 1-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperidine-4-carboxylate?
The InChIKey is ADEVMZZWGMEPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-2-24-17(23)12-7-9-21(10-8-12)16(22)13-5-3-4-6-14(13)20-15(19)11-18/h3-6,12H,2,7-11H2,1H3,(H2,19,20).
What are the key properties of ethyl 1-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperidine-4-carboxylate?
ethyl 1-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperidine-4-carboxylate has a molecular weight of 351.83 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 169367907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).