[2-(methylamino)-2-oxoethyl] 4-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxylate

C17H24ClN3O4 — CID 67305101

IUPAC[2-(methylamino)-2-oxoethyl] 4-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxylate
SMILESCNC(=O)COC(=O)N1CCN(CCCOc2ccccc2Cl)CC1
InChIInChI=1S/C17H24ClN3O4/c1-19-16(22)13-25-17(23)21-10-8-20(9-11-21)7-4-12-24-15-6-3-2-5-14(15)18/h2-3,5-6H,4,7-13H2,1H3,(H,19,22)
InChIKeyMSAFHXVXPHHPTH-UHFFFAOYSA-N
MW369.85 g/mol
LogP1.61
Rot. Bonds7

About [2-(methylamino)-2-oxoethyl] 4-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxylate

[2-(methylamino)-2-oxoethyl] 4-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxylate (PubChem CID 67305101) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 4-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 4-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxylate
PubChem CID67305101
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Name[2-(methylamino)-2-oxoethyl] 4-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxylate
SMILESCNC(=O)COC(=O)N1CCN(CCCOc2ccccc2Cl)CC1
InChIInChI=1S/C17H24ClN3O4/c1-19-16(22)13-25-17(23)21-10-8-20(9-11-21)7-4-12-24-15-6-3-2-5-14(15)18/h2-3,5-6H,4,7-13H2,1H3,(H,19,22)
InChIKeyMSAFHXVXPHHPTH-UHFFFAOYSA-N
XLogP1.61
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] 4-[2-(2-chlorophenyl)ethyl]piperazine-1-carboxylate
CID 174508294
1-[3-(2-chlorophenoxy)propyl]piperidine
CID 2058914
[2-(methylamino)-2-oxoethyl] 4-[5-(2,5-dichlorophenyl)pent-4-ynyl]piperazine-1-carboxylate
CID 68997213
1-[5-(2-chlorophenoxy)pentyl]pyrrolidine
CID 2059007
3-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839360
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 78787888
2-(2-chlorophenoxy)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 55361413
(2-aminophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone
CID 119946345
(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 119839329
(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119839368
3-(2-chlorophenoxy)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119391836
tert-butyl 4-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 55490967

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 4-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxylate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 4-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxylate (CID 67305101) is [2-(methylamino)-2-oxoethyl] 4-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxylate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 4-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxylate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 4-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxylate is CNC(=O)COC(=O)N1CCN(CCCOc2ccccc2Cl)CC1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 4-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxylate?
The InChIKey is MSAFHXVXPHHPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-19-16(22)13-25-17(23)21-10-8-20(9-11-21)7-4-12-24-15-6-3-2-5-14(15)18/h2-3,5-6H,4,7-13H2,1H3,(H,19,22).
What are the key properties of [2-(methylamino)-2-oxoethyl] 4-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxylate?
[2-(methylamino)-2-oxoethyl] 4-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxylate has a molecular weight of 369.85 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 4-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 67305101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).