ethyl 1-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]piperidine-3-carboxylate

C21H37N3O5 — CID 55988872

IUPACethyl 1-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(C)N2CCC(C(=O)NCCCOC)CC2)C1
InChIInChI=1S/C21H37N3O5/c1-4-29-21(27)18-7-5-11-24(15-18)20(26)16(2)23-12-8-17(9-13-23)19(25)22-10-6-14-28-3/h16-18H,4-15H2,1-3H3,(H,22,25)
InChIKeyMGRAWFDUDIDEMP-UHFFFAOYSA-N
MW411.54 g/mol
LogP1.04
Rot. Bonds9

About ethyl 1-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]piperidine-3-carboxylate

ethyl 1-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]piperidine-3-carboxylate (PubChem CID 55988872) has the molecular formula C21H37N3O5 and a molecular weight of 411.54 g/mol. Its IUPAC name is ethyl 1-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]piperidine-3-carboxylate
PubChem CID55988872
Molecular FormulaC21H37N3O5
Molecular Weight411.54 g/mol
Exact Mass411.27
IUPAC Nameethyl 1-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(C)N2CCC(C(=O)NCCCOC)CC2)C1
InChIInChI=1S/C21H37N3O5/c1-4-29-21(27)18-7-5-11-24(15-18)20(26)16(2)23-12-8-17(9-13-23)19(25)22-10-6-14-28-3/h16-18H,4-15H2,1-3H3,(H,22,25)
InChIKeyMGRAWFDUDIDEMP-UHFFFAOYSA-N
XLogP1.04
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]piperidine-3-carboxylate (CID 55988872) is ethyl 1-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C(C)N2CCC(C(=O)NCCCOC)CC2)C1.
What is the InChIKey of ethyl 1-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]piperidine-3-carboxylate?
The InChIKey is MGRAWFDUDIDEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O5/c1-4-29-21(27)18-7-5-11-24(15-18)20(26)16(2)23-12-8-17(9-13-23)19(25)22-10-6-14-28-3/h16-18H,4-15H2,1-3H3,(H,22,25).
What are the key properties of ethyl 1-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]piperidine-3-carboxylate?
ethyl 1-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]piperidine-3-carboxylate has a molecular weight of 411.54 g/mol, XLogP of 1.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 55988872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).