ethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate

C20H28N4O5 — CID 108530741

IUPACethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(=O)N2CCN(c3ccccc3OC)CC2)CC1
InChIInChI=1S/C20H28N4O5/c1-3-29-20(27)24-14-12-23(13-15-24)19(26)18(25)22-10-8-21(9-11-22)16-6-4-5-7-17(16)28-2/h4-7H,3,8-15H2,1-2H3
InChIKeyUTGGZXNYQRNHSY-UHFFFAOYSA-N
MW404.47 g/mol
LogP0.64
Rot. Bonds3

About ethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate

ethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate (PubChem CID 108530741) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is ethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
PubChem CID108530741
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Nameethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(=O)N2CCN(c3ccccc3OC)CC2)CC1
InChIInChI=1S/C20H28N4O5/c1-3-29-20(27)24-14-12-23(13-15-24)19(26)18(25)22-10-8-21(9-11-22)16-6-4-5-7-17(16)28-2/h4-7H,3,8-15H2,1-2H3
InChIKeyUTGGZXNYQRNHSY-UHFFFAOYSA-N
XLogP0.64
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108530720
(2R)-2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 15549623
ethyl 2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate
CID 113097878
ethyl 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 45246994
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108530749
1-(2,3-dihydroindol-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108530711
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
ethyl 4-(2-benzylsulfonyloxyphenyl)piperazine-1-carboxylate
CID 141015494
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
ethyl 4-[2-(2-methoxyphenyl)acetyl]piperazine-1-carboxylate
CID 694651
N,N-bis(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108528608
4-(2-methoxyphenyl)-N-prop-1-en-2-ylpiperazine-1-carboxamide
CID 108910374

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate (CID 108530741) is ethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(=O)N2CCN(c3ccccc3OC)CC2)CC1.
What is the InChIKey of ethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate?
The InChIKey is UTGGZXNYQRNHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-3-29-20(27)24-14-12-23(13-15-24)19(26)18(25)22-10-8-21(9-11-22)16-6-4-5-7-17(16)28-2/h4-7H,3,8-15H2,1-2H3.
What are the key properties of ethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 108530741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).