[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-(oxan-4-yl)methanone

C20H30N2O3 — CID 138387472

IUPAC[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-(oxan-4-yl)methanone
SMILESCN1CCN(CCCOc2ccccc2C(=O)C2CCOCC2)CC1
InChIInChI=1S/C20H30N2O3/c1-21-10-12-22(13-11-21)9-4-14-25-19-6-3-2-5-18(19)20(23)17-7-15-24-16-8-17/h2-3,5-6,17H,4,7-16H2,1H3
InChIKeyQRMLVJRXPUPAKT-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.31
Rot. Bonds7

About [2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-(oxan-4-yl)methanone

[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-(oxan-4-yl)methanone (PubChem CID 138387472) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is [2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-(oxan-4-yl)methanone
PubChem CID138387472
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-(oxan-4-yl)methanone
SMILESCN1CCN(CCCOc2ccccc2C(=O)C2CCOCC2)CC1
InChIInChI=1S/C20H30N2O3/c1-21-10-12-22(13-11-21)9-4-14-25-19-6-3-2-5-18(19)20(23)17-7-15-24-16-8-17/h2-3,5-6,17H,4,7-16H2,1H3
InChIKeyQRMLVJRXPUPAKT-UHFFFAOYSA-N
XLogP2.31
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-morpholin-4-ylpropoxy)phenyl]-(oxan-4-yl)methanone
CID 137338787
1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone
CID 167050597
2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid
CID 43532589
2-methyl-1-[2-(2-morpholin-4-ylethoxy)phenyl]propan-1-one
CID 118041363
2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid
CID 63068279
(3aR,7aR)-2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811663
1-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]propan-1-one
CID 2995994
1-methyl-4-[3-[2-(oxan-4-yloxy)phenyl]propyl]piperazine
CID 170863354
2-(4-morpholin-4-ylbutoxy)phenol
CID 10214621
(E)-3-(2-methoxyphenyl)-1-[2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-en-1-one;hydrochloride
CID 155548738
2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid
CID 26582010
2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid
CID 55134744

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-(oxan-4-yl)methanone?
The IUPAC name of [2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-(oxan-4-yl)methanone (CID 138387472) is [2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-(oxan-4-yl)methanone.
What is the SMILES notation for [2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-(oxan-4-yl)methanone?
The canonical SMILES for [2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-(oxan-4-yl)methanone is CN1CCN(CCCOc2ccccc2C(=O)C2CCOCC2)CC1.
What is the InChIKey of [2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-(oxan-4-yl)methanone?
The InChIKey is QRMLVJRXPUPAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-21-10-12-22(13-11-21)9-4-14-25-19-6-3-2-5-18(19)20(23)17-7-15-24-16-8-17/h2-3,5-6,17H,4,7-16H2,1H3.
What are the key properties of [2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-(oxan-4-yl)methanone?
[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-(oxan-4-yl)methanone has a molecular weight of 346.47 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-(oxan-4-yl)methanone is sourced from PubChem (CID 138387472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).