ethyl 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate

C22H26ClN3O4 — CID 5307134

IUPACethyl 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2=O)C1
InChIInChI=1S/C22H26ClN3O4/c1-2-30-22(29)15-5-4-8-26(14-15)19-18(20(27)21(19)28)25-11-9-24(10-12-25)17-7-3-6-16(23)13-17/h3,6-7,13,15H,2,4-5,8-12,14H2,1H3
InChIKeyNANQHRCKQSLPOU-UHFFFAOYSA-N
MW431.92 g/mol
LogP2.04
Rot. Bonds5

About ethyl 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate

ethyl 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (PubChem CID 5307134) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is ethyl 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
PubChem CID5307134
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC Nameethyl 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2=O)C1
InChIInChI=1S/C22H26ClN3O4/c1-2-30-22(29)15-5-4-8-26(14-15)19-18(20(27)21(19)28)25-11-9-24(10-12-25)17-7-3-6-16(23)13-17/h3,6-7,13,15H,2,4-5,8-12,14H2,1H3
InChIKeyNANQHRCKQSLPOU-UHFFFAOYSA-N
XLogP2.04
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (CID 5307134) is ethyl 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2c(N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2=O)C1.
What is the InChIKey of ethyl 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The InChIKey is NANQHRCKQSLPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4/c1-2-30-22(29)15-5-4-8-26(14-15)19-18(20(27)21(19)28)25-11-9-24(10-12-25)17-7-3-6-16(23)13-17/h3,6-7,13,15H,2,4-5,8-12,14H2,1H3.
What are the key properties of ethyl 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
ethyl 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate has a molecular weight of 431.92 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is sourced from PubChem (CID 5307134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).