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

C22H35NO5 — CID 10069163

IUPAC3-[2-(3-hydroxypropyl)-4-methoxy-5-(3-piperidin-1-ylpropoxy)phenoxy]butan-2-one
SMILESCOc1cc(CCCO)c(OC(C)C(C)=O)cc1OCCCN1CCCCC1
InChIInChI=1S/C22H35NO5/c1-17(25)18(2)28-20-16-22(21(26-3)15-19(20)9-7-13-24)27-14-8-12-23-10-5-4-6-11-23/h15-16,18,24H,4-14H2,1-3H3
InChIKeyQSTKLZOMMNXBRK-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.23
Rot. Bonds12

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

3-[2-(3-hydroxypropyl)-4-methoxy-5-(3-piperidin-1-ylpropoxy)phenoxy]butan-2-one (PubChem CID 10069163) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is 3-[2-(3-hydroxypropyl)-4-methoxy-5-(3-piperidin-1-ylpropoxy)phenoxy]butan-2-one.

Molecular Properties

Compound Name3-[2-(3-hydroxypropyl)-4-methoxy-5-(3-piperidin-1-ylpropoxy)phenoxy]butan-2-one
PubChem CID10069163
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Name3-[2-(3-hydroxypropyl)-4-methoxy-5-(3-piperidin-1-ylpropoxy)phenoxy]butan-2-one
SMILESCOc1cc(CCCO)c(OC(C)C(C)=O)cc1OCCCN1CCCCC1
InChIInChI=1S/C22H35NO5/c1-17(25)18(2)28-20-16-22(21(26-3)15-19(20)9-7-13-24)27-14-8-12-23-10-5-4-6-11-23/h15-16,18,24H,4-14H2,1-3H3
InChIKeyQSTKLZOMMNXBRK-UHFFFAOYSA-N
XLogP3.23
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.23
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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Related Compounds

3-[2-(3-hydroxypropyl)-4-methoxy-5-(4-piperidin-1-ylbutoxy)phenoxy]butan-2-one
CID 10069980
2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 130345860
(1S)-1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine
CID 78936711
1-[2-(3-piperidin-1-ylpropoxy)phenyl]propan-2-one
CID 142037946
1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidine
CID 169337129
2-[(3R)-3-ethoxy-2-methylbutyl]-4-methoxy-5-(3-pyrrolidin-1-ylpropoxy)aniline
CID 174070403
N-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-yl]acetamide
CID 135185225
3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
CID 50896895
1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]propan-2-amine
CID 61494131
1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-N-methylethanamine
CID 61493746
[8-methoxy-7-(3-piperidin-1-ylpropoxy)-4-(propan-2-ylamino)-2,3-dihydro-1H-cyclopenta[c]quinolin-1-yl] formate
CID 135155523
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxypropyl)-4-methoxy-5-(3-piperidin-1-ylpropoxy)phenoxy]butan-2-one?
The IUPAC name of 3-[2-(3-hydroxypropyl)-4-methoxy-5-(3-piperidin-1-ylpropoxy)phenoxy]butan-2-one (CID 10069163) is 3-[2-(3-hydroxypropyl)-4-methoxy-5-(3-piperidin-1-ylpropoxy)phenoxy]butan-2-one.
What is the SMILES notation for 3-[2-(3-hydroxypropyl)-4-methoxy-5-(3-piperidin-1-ylpropoxy)phenoxy]butan-2-one?
The canonical SMILES for 3-[2-(3-hydroxypropyl)-4-methoxy-5-(3-piperidin-1-ylpropoxy)phenoxy]butan-2-one is COc1cc(CCCO)c(OC(C)C(C)=O)cc1OCCCN1CCCCC1.
What is the InChIKey of 3-[2-(3-hydroxypropyl)-4-methoxy-5-(3-piperidin-1-ylpropoxy)phenoxy]butan-2-one?
The InChIKey is QSTKLZOMMNXBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5/c1-17(25)18(2)28-20-16-22(21(26-3)15-19(20)9-7-13-24)27-14-8-12-23-10-5-4-6-11-23/h15-16,18,24H,4-14H2,1-3H3.
What are the key properties of 3-[2-(3-hydroxypropyl)-4-methoxy-5-(3-piperidin-1-ylpropoxy)phenoxy]butan-2-one?
3-[2-(3-hydroxypropyl)-4-methoxy-5-(3-piperidin-1-ylpropoxy)phenoxy]butan-2-one has a molecular weight of 393.52 g/mol, XLogP of 3.23, 12 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-(3-piperidin-1-ylpropoxy)phenoxy]butan-2-one is sourced from PubChem (CID 10069163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).