[2-(methylamino)-2-oxoethyl] 4-[5-(2,5-dichlorophenyl)pent-4-ynyl]piperazine-1-carboxylate

C19H23Cl2N3O3 — CID 68997213

IUPAC[2-(methylamino)-2-oxoethyl] 4-[5-(2,5-dichlorophenyl)pent-4-ynyl]piperazine-1-carboxylate
SMILESCNC(=O)COC(=O)N1CCN(CCCC#Cc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C19H23Cl2N3O3/c1-22-18(25)14-27-19(26)24-11-9-23(10-12-24)8-4-2-3-5-15-13-16(20)6-7-17(15)21/h6-7,13H,2,4,8-12,14H2,1H3,(H,22,25)
InChIKeyYAFIXRCJOVFRDW-UHFFFAOYSA-N
MW412.32 g/mol
LogP2.63
Rot. Bonds5

About [2-(methylamino)-2-oxoethyl] 4-[5-(2,5-dichlorophenyl)pent-4-ynyl]piperazine-1-carboxylate

[2-(methylamino)-2-oxoethyl] 4-[5-(2,5-dichlorophenyl)pent-4-ynyl]piperazine-1-carboxylate (PubChem CID 68997213) has the molecular formula C19H23Cl2N3O3 and a molecular weight of 412.32 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 4-[5-(2,5-dichlorophenyl)pent-4-ynyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 4-[5-(2,5-dichlorophenyl)pent-4-ynyl]piperazine-1-carboxylate
PubChem CID68997213
Molecular FormulaC19H23Cl2N3O3
Molecular Weight412.32 g/mol
Exact Mass411.11
IUPAC Name[2-(methylamino)-2-oxoethyl] 4-[5-(2,5-dichlorophenyl)pent-4-ynyl]piperazine-1-carboxylate
SMILESCNC(=O)COC(=O)N1CCN(CCCC#Cc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C19H23Cl2N3O3/c1-22-18(25)14-27-19(26)24-11-9-23(10-12-24)8-4-2-3-5-15-13-16(20)6-7-17(15)21/h6-7,13H,2,4,8-12,14H2,1H3,(H,22,25)
InChIKeyYAFIXRCJOVFRDW-UHFFFAOYSA-N
XLogP2.63
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] 4-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxylate
CID 67305101
[2-(methylamino)-2-oxoethyl] 4-[2-(2-chlorophenyl)ethyl]piperazine-1-carboxylate
CID 174508294
ethyl 4-[2-(2,4-dichlorophenyl)ethyl]piperazine-1-carboxylate
CID 113075233
2-(2,5-dichlorophenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 43394139
4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid
CID 69460127
2-(2,5-dichlorophenoxy)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide
CID 55660167
methyl 4-[2-(2,4-dichloroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 78900235
[2-(methylamino)-2-oxoethyl] 3-[2-(4-chlorophenoxy)ethyl]piperazine-1-carboxylate
CID 141121561
[2-(methylamino)-2-oxoethyl] 4-(2-naphthalen-1-ylethynyl)piperidine-1-carboxylate
CID 69443676
2-(2,4-dichlorophenoxy)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 113075010
N-(2,4-dichlorophenyl)-2-[4-(2-methoxyacetyl)piperazin-1-yl]acetamide
CID 78899895
[2-(methylamino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862401

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 4-[5-(2,5-dichlorophenyl)pent-4-ynyl]piperazine-1-carboxylate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 4-[5-(2,5-dichlorophenyl)pent-4-ynyl]piperazine-1-carboxylate (CID 68997213) is [2-(methylamino)-2-oxoethyl] 4-[5-(2,5-dichlorophenyl)pent-4-ynyl]piperazine-1-carboxylate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 4-[5-(2,5-dichlorophenyl)pent-4-ynyl]piperazine-1-carboxylate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 4-[5-(2,5-dichlorophenyl)pent-4-ynyl]piperazine-1-carboxylate is CNC(=O)COC(=O)N1CCN(CCCC#Cc2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 4-[5-(2,5-dichlorophenyl)pent-4-ynyl]piperazine-1-carboxylate?
The InChIKey is YAFIXRCJOVFRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N3O3/c1-22-18(25)14-27-19(26)24-11-9-23(10-12-24)8-4-2-3-5-15-13-16(20)6-7-17(15)21/h6-7,13H,2,4,8-12,14H2,1H3,(H,22,25).
What are the key properties of [2-(methylamino)-2-oxoethyl] 4-[5-(2,5-dichlorophenyl)pent-4-ynyl]piperazine-1-carboxylate?
[2-(methylamino)-2-oxoethyl] 4-[5-(2,5-dichlorophenyl)pent-4-ynyl]piperazine-1-carboxylate has a molecular weight of 412.32 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 4-[5-(2,5-dichlorophenyl)pent-4-ynyl]piperazine-1-carboxylate is sourced from PubChem (CID 68997213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).