2-chloroethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate

C18H25ClN2O4 — CID 108560897

IUPAC2-chloroethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate
SMILESCc1ccc(OCC(=O)NC2CCN(C(=O)OCCCl)CC2)cc1C
InChIInChI=1S/C18H25ClN2O4/c1-13-3-4-16(11-14(13)2)25-12-17(22)20-15-5-8-21(9-6-15)18(23)24-10-7-19/h3-4,11,15H,5-10,12H2,1-2H3,(H,20,22)
InChIKeyBQFSHCDJVBHDEL-UHFFFAOYSA-N
MW368.86 g/mol
LogP2.64
Rot. Bonds6

About 2-chloroethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate

2-chloroethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate (PubChem CID 108560897) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is 2-chloroethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-chloroethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate
PubChem CID108560897
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Name2-chloroethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate
SMILESCc1ccc(OCC(=O)NC2CCN(C(=O)OCCCl)CC2)cc1C
InChIInChI=1S/C18H25ClN2O4/c1-13-3-4-16(11-14(13)2)25-12-17(22)20-15-5-8-21(9-6-15)18(23)24-10-7-19/h3-4,11,15H,5-10,12H2,1-2H3,(H,20,22)
InChIKeyBQFSHCDJVBHDEL-UHFFFAOYSA-N
XLogP2.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]-2-(3,4-dimethylphenoxy)acetamide
CID 108560886
2-(4-chlorophenoxy)-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 108554325
N-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-2-(3,4-dimethylphenoxy)acetamide
CID 108552999
2-(3,4-dimethylphenoxy)-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]acetamide
CID 108553005
N-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]-2-(3,4-dimethylphenoxy)acetamide
CID 108552968
N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2-(3,4-dimethylphenoxy)acetamide
CID 108553040
2-chloroethyl 4-[[2-(4-ethoxyphenyl)acetyl]amino]piperidine-1-carboxylate
CID 108561337
ethyl 4-[[2-(3-ethoxyphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 112977740
2-(3,4-dimethylphenoxy)-N-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]acetamide
CID 108553023
2-(3,4-dimethylphenoxy)-N-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]acetamide
CID 108560903
butyl 4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 108561476
2-(3,4-dimethylphenoxy)-N-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]acetamide
CID 108553006

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of 2-chloroethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate (CID 108560897) is 2-chloroethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for 2-chloroethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for 2-chloroethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate is Cc1ccc(OCC(=O)NC2CCN(C(=O)OCCCl)CC2)cc1C.
What is the InChIKey of 2-chloroethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate?
The InChIKey is BQFSHCDJVBHDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-13-3-4-16(11-14(13)2)25-12-17(22)20-15-5-8-21(9-6-15)18(23)24-10-7-19/h3-4,11,15H,5-10,12H2,1-2H3,(H,20,22).
What are the key properties of 2-chloroethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate?
2-chloroethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate has a molecular weight of 368.86 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108560897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).