ethyl 4-[acetyl-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]amino]piperidine-1-carboxylate

C18H30N4O5 — CID 113122137

IUPACethyl 4-[acetyl-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCC(=O)N2CCN(C=O)CC2)C(C)=O)CC1
InChIInChI=1S/C18H30N4O5/c1-3-27-18(26)21-7-4-16(5-8-21)22(15(2)24)9-6-17(25)20-12-10-19(14-23)11-13-20/h14,16H,3-13H2,1-2H3
InChIKeyZRKLJGYIZCCKFI-UHFFFAOYSA-N
MW382.46 g/mol
LogP0.15
Rot. Bonds6

About ethyl 4-[acetyl-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]amino]piperidine-1-carboxylate

ethyl 4-[acetyl-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]amino]piperidine-1-carboxylate (PubChem CID 113122137) has the molecular formula C18H30N4O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 4-[acetyl-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[acetyl-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]amino]piperidine-1-carboxylate
PubChem CID113122137
Molecular FormulaC18H30N4O5
Molecular Weight382.46 g/mol
Exact Mass382.22
IUPAC Nameethyl 4-[acetyl-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCC(=O)N2CCN(C=O)CC2)C(C)=O)CC1
InChIInChI=1S/C18H30N4O5/c1-3-27-18(26)21-7-4-16(5-8-21)22(15(2)24)9-6-17(25)20-12-10-19(14-23)11-13-20/h14,16H,3-13H2,1-2H3
InChIKeyZRKLJGYIZCCKFI-UHFFFAOYSA-N
XLogP0.15
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[acetyl-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[acetyl-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]amino]piperidine-1-carboxylate (CID 113122137) is ethyl 4-[acetyl-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[acetyl-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[acetyl-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(CCC(=O)N2CCN(C=O)CC2)C(C)=O)CC1.
What is the InChIKey of ethyl 4-[acetyl-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]amino]piperidine-1-carboxylate?
The InChIKey is ZRKLJGYIZCCKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O5/c1-3-27-18(26)21-7-4-16(5-8-21)22(15(2)24)9-6-17(25)20-12-10-19(14-23)11-13-20/h14,16H,3-13H2,1-2H3.
What are the key properties of ethyl 4-[acetyl-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]amino]piperidine-1-carboxylate?
ethyl 4-[acetyl-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]amino]piperidine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 0.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[acetyl-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 113122137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).