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

C18H25ClN2O5 — CID 108563121

IUPAC2-chloroethyl 4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(CC(=O)NC2CCN(C(=O)OCCCl)CC2)cc1OC
InChIInChI=1S/C18H25ClN2O5/c1-24-15-4-3-13(11-16(15)25-2)12-17(22)20-14-5-8-21(9-6-14)18(23)26-10-7-19/h3-4,11,14H,5-10,12H2,1-2H3,(H,20,22)
InChIKeyKRXOWDOFKUFKTE-UHFFFAOYSA-N
MW384.86 g/mol
LogP2.20
Rot. Bonds7

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

2-chloroethyl 4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]piperidine-1-carboxylate (PubChem CID 108563121) has the molecular formula C18H25ClN2O5 and a molecular weight of 384.86 g/mol. Its IUPAC name is 2-chloroethyl 4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-chloroethyl 4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]piperidine-1-carboxylate
PubChem CID108563121
Molecular FormulaC18H25ClN2O5
Molecular Weight384.86 g/mol
Exact Mass384.15
IUPAC Name2-chloroethyl 4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(CC(=O)NC2CCN(C(=O)OCCCl)CC2)cc1OC
InChIInChI=1S/C18H25ClN2O5/c1-24-15-4-3-13(11-16(15)25-2)12-17(22)20-14-5-8-21(9-6-14)18(23)26-10-7-19/h3-4,11,14H,5-10,12H2,1-2H3,(H,20,22)
InChIKeyKRXOWDOFKUFKTE-UHFFFAOYSA-N
XLogP2.20
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]acetamide
CID 108558717
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 55691105
2-chloroethyl 4-[[2-(4-ethoxyphenyl)acetyl]amino]piperidine-1-carboxylate
CID 108561337
N-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 108558731
N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 720355
2-(3,4-dimethoxyphenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 55959801
2-(3,4-dimethoxyphenyl)-N-[1-(oxolane-2-carbonyl)piperidin-4-yl]acetamide
CID 108558758
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111024993
N-(1-acetylpiperidin-4-yl)-3-(3,4-dimethoxyphenyl)propanamide
CID 51203874
2-(3,4-dimethoxyphenyl)-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]acetamide
CID 108558753
2-(3,4-dimethoxyphenyl)ethyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium
CID 8682128
butyl 4-[(3,4-dimethoxybenzoyl)amino]piperidine-1-carboxylate
CID 108559158

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of 2-chloroethyl 4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]piperidine-1-carboxylate (CID 108563121) is 2-chloroethyl 4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for 2-chloroethyl 4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for 2-chloroethyl 4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]piperidine-1-carboxylate is COc1ccc(CC(=O)NC2CCN(C(=O)OCCCl)CC2)cc1OC.
What is the InChIKey of 2-chloroethyl 4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]piperidine-1-carboxylate?
The InChIKey is KRXOWDOFKUFKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O5/c1-24-15-4-3-13(11-16(15)25-2)12-17(22)20-14-5-8-21(9-6-14)18(23)26-10-7-19/h3-4,11,14H,5-10,12H2,1-2H3,(H,20,22).
What are the key properties of 2-chloroethyl 4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]piperidine-1-carboxylate?
2-chloroethyl 4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]piperidine-1-carboxylate has a molecular weight of 384.86 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108563121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).