3-[2-(3-hydroxypropyl)-4-methoxy-5-(4-piperidin-1-ylbutoxy)phenoxy]butan-2-one

C23H37NO5 — CID 10069980

IUPAC3-[2-(3-hydroxypropyl)-4-methoxy-5-(4-piperidin-1-ylbutoxy)phenoxy]butan-2-one
SMILESCOc1cc(CCCO)c(OC(C)C(C)=O)cc1OCCCCN1CCCCC1
InChIInChI=1S/C23H37NO5/c1-18(26)19(2)29-21-17-23(22(27-3)16-20(21)10-9-14-25)28-15-8-7-13-24-11-5-4-6-12-24/h16-17,19,25H,4-15H2,1-3H3
InChIKeyONPKYWUSFHJODP-UHFFFAOYSA-N
MW407.55 g/mol
LogP3.62
Rot. Bonds13

About 3-[2-(3-hydroxypropyl)-4-methoxy-5-(4-piperidin-1-ylbutoxy)phenoxy]butan-2-one

3-[2-(3-hydroxypropyl)-4-methoxy-5-(4-piperidin-1-ylbutoxy)phenoxy]butan-2-one (PubChem CID 10069980) has the molecular formula C23H37NO5 and a molecular weight of 407.55 g/mol. Its IUPAC name is 3-[2-(3-hydroxypropyl)-4-methoxy-5-(4-piperidin-1-ylbutoxy)phenoxy]butan-2-one.

Molecular Properties

Compound Name3-[2-(3-hydroxypropyl)-4-methoxy-5-(4-piperidin-1-ylbutoxy)phenoxy]butan-2-one
PubChem CID10069980
Molecular FormulaC23H37NO5
Molecular Weight407.55 g/mol
Exact Mass407.27
IUPAC Name3-[2-(3-hydroxypropyl)-4-methoxy-5-(4-piperidin-1-ylbutoxy)phenoxy]butan-2-one
SMILESCOc1cc(CCCO)c(OC(C)C(C)=O)cc1OCCCCN1CCCCC1
InChIInChI=1S/C23H37NO5/c1-18(26)19(2)29-21-17-23(22(27-3)16-20(21)10-9-14-25)28-15-8-7-13-24-11-5-4-6-12-24/h16-17,19,25H,4-15H2,1-3H3
InChIKeyONPKYWUSFHJODP-UHFFFAOYSA-N
XLogP3.62
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 53.62
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 3-[2-(3-hydroxypropyl)-4-methoxy-5-(4-piperidin-1-ylbutoxy)phenoxy]butan-2-one?
The IUPAC name of 3-[2-(3-hydroxypropyl)-4-methoxy-5-(4-piperidin-1-ylbutoxy)phenoxy]butan-2-one (CID 10069980) is 3-[2-(3-hydroxypropyl)-4-methoxy-5-(4-piperidin-1-ylbutoxy)phenoxy]butan-2-one.
What is the SMILES notation for 3-[2-(3-hydroxypropyl)-4-methoxy-5-(4-piperidin-1-ylbutoxy)phenoxy]butan-2-one?
The canonical SMILES for 3-[2-(3-hydroxypropyl)-4-methoxy-5-(4-piperidin-1-ylbutoxy)phenoxy]butan-2-one is COc1cc(CCCO)c(OC(C)C(C)=O)cc1OCCCCN1CCCCC1.
What is the InChIKey of 3-[2-(3-hydroxypropyl)-4-methoxy-5-(4-piperidin-1-ylbutoxy)phenoxy]butan-2-one?
The InChIKey is ONPKYWUSFHJODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO5/c1-18(26)19(2)29-21-17-23(22(27-3)16-20(21)10-9-14-25)28-15-8-7-13-24-11-5-4-6-12-24/h16-17,19,25H,4-15H2,1-3H3.
What are the key properties of 3-[2-(3-hydroxypropyl)-4-methoxy-5-(4-piperidin-1-ylbutoxy)phenoxy]butan-2-one?
3-[2-(3-hydroxypropyl)-4-methoxy-5-(4-piperidin-1-ylbutoxy)phenoxy]butan-2-one has a molecular weight of 407.55 g/mol, XLogP of 3.62, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxypropyl)-4-methoxy-5-(4-piperidin-1-ylbutoxy)phenoxy]butan-2-one is sourced from PubChem (CID 10069980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).