1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide

C16H23ClN3O3+ — CID 8557455

IUPAC1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESNC(=O)C1CC[NH+](CC(=O)NCCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H22ClN3O3/c17-13-1-3-14(4-2-13)23-10-7-19-15(21)11-20-8-5-12(6-9-20)16(18)22/h1-4,12H,5-11H2,(H2,18,22)(H,19,21)/p+1
InChIKeyJLNPXDJIJKRIAK-UHFFFAOYSA-O
MW340.83 g/mol
LogP-0.38
Rot. Bonds7

About 1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide

1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide (PubChem CID 8557455) has the molecular formula C16H23ClN3O3+ and a molecular weight of 340.83 g/mol. Its IUPAC name is 1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
PubChem CID8557455
Molecular FormulaC16H23ClN3O3+
Molecular Weight340.83 g/mol
Exact Mass340.14
IUPAC Name1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESNC(=O)C1CC[NH+](CC(=O)NCCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H22ClN3O3/c17-13-1-3-14(4-2-13)23-10-7-19-15(21)11-20-8-5-12(6-9-20)16(18)22/h1-4,12H,5-11H2,(H2,18,22)(H,19,21)/p+1
InChIKeyJLNPXDJIJKRIAK-UHFFFAOYSA-O
XLogP-0.38
TPSA85.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931624
4-amino-N-[2-(4-chlorophenoxy)ethyl]butanamide;hydrochloride
CID 119271547
4-chloro-N-[2-(4-chlorophenoxy)ethyl]butanamide
CID 82109522
1-[2-(4-methylphenoxy)ethyl]piperidin-1-ium-4-carboxamide
CID 9442889
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-chlorophenyl)acetamide
CID 9260208
1-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]piperidin-1-ium-4-carboxamide
CID 8557188
1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531176
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8847962
1-[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 8557450
N-[2-(4-chlorophenoxy)ethyl]-4-phenoxybutanamide
CID 94868069
1-amino-N-[2-(4-chlorophenoxy)ethyl]cyclopentane-1-carboxamide
CID 119271539
N-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]benzamide
CID 27861644

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide (CID 8557455) is 1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide is NC(=O)C1CC[NH+](CC(=O)NCCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The InChIKey is JLNPXDJIJKRIAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22ClN3O3/c17-13-1-3-14(4-2-13)23-10-7-19-15(21)11-20-8-5-12(6-9-20)16(18)22/h1-4,12H,5-11H2,(H2,18,22)(H,19,21)/p+1.
What are the key properties of 1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 340.83 g/mol, XLogP of -0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 8557455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).