[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone

C27H36N2O5 — CID 55844203

IUPAC[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCC(CN3CCOCC3)CC2)ccc1OCCOc1ccccc1
InChIInChI=1S/C27H36N2O5/c1-2-32-26-20-23(8-9-25(26)34-19-18-33-24-6-4-3-5-7-24)27(30)29-12-10-22(11-13-29)21-28-14-16-31-17-15-28/h3-9,20,22H,2,10-19,21H2,1H3
InChIKeyMEAVXQUFXCIDMZ-UHFFFAOYSA-N
MW468.59 g/mol
LogP3.73
Rot. Bonds10

About [3-ethoxy-4-(2-phenoxyethoxy)phenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone

[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone (PubChem CID 55844203) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is [3-ethoxy-4-(2-phenoxyethoxy)phenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
PubChem CID55844203
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCC(CN3CCOCC3)CC2)ccc1OCCOc1ccccc1
InChIInChI=1S/C27H36N2O5/c1-2-32-26-20-23(8-9-25(26)34-19-18-33-24-6-4-3-5-7-24)27(30)29-12-10-22(11-13-29)21-28-14-16-31-17-15-28/h3-9,20,22H,2,10-19,21H2,1H3
InChIKeyMEAVXQUFXCIDMZ-UHFFFAOYSA-N
XLogP3.73
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.73
H-Bond Donors ≤ 50
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 [3-ethoxy-4-(2-phenoxyethoxy)phenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-ethoxy-4-(2-phenoxyethoxy)phenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone (CID 55844203) is [3-ethoxy-4-(2-phenoxyethoxy)phenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-ethoxy-4-(2-phenoxyethoxy)phenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-ethoxy-4-(2-phenoxyethoxy)phenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone is CCOc1cc(C(=O)N2CCC(CN3CCOCC3)CC2)ccc1OCCOc1ccccc1.
What is the InChIKey of [3-ethoxy-4-(2-phenoxyethoxy)phenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is MEAVXQUFXCIDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-2-32-26-20-23(8-9-25(26)34-19-18-33-24-6-4-3-5-7-24)27(30)29-12-10-22(11-13-29)21-28-14-16-31-17-15-28/h3-9,20,22H,2,10-19,21H2,1H3.
What are the key properties of [3-ethoxy-4-(2-phenoxyethoxy)phenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone?
[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 468.59 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-4-(2-phenoxyethoxy)phenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 55844203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).