propan-2-yl 2-[(2-formyl-3-hydroxyphenoxy)methyl]-4-methylpiperazine-1-carboxylate

C17H24N2O5 — CID 86295290

IUPACpropan-2-yl 2-[(2-formyl-3-hydroxyphenoxy)methyl]-4-methylpiperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN(C)CC1COc1cccc(O)c1C=O
InChIInChI=1S/C17H24N2O5/c1-12(2)24-17(22)19-8-7-18(3)9-13(19)11-23-16-6-4-5-15(21)14(16)10-20/h4-6,10,12-13,21H,7-9,11H2,1-3H3
InChIKeyRTRFVUYYWRAPJH-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.74
Rot. Bonds5

About propan-2-yl 2-[(2-formyl-3-hydroxyphenoxy)methyl]-4-methylpiperazine-1-carboxylate

propan-2-yl 2-[(2-formyl-3-hydroxyphenoxy)methyl]-4-methylpiperazine-1-carboxylate (PubChem CID 86295290) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is propan-2-yl 2-[(2-formyl-3-hydroxyphenoxy)methyl]-4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(2-formyl-3-hydroxyphenoxy)methyl]-4-methylpiperazine-1-carboxylate
PubChem CID86295290
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namepropan-2-yl 2-[(2-formyl-3-hydroxyphenoxy)methyl]-4-methylpiperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN(C)CC1COc1cccc(O)c1C=O
InChIInChI=1S/C17H24N2O5/c1-12(2)24-17(22)19-8-7-18(3)9-13(19)11-23-16-6-4-5-15(21)14(16)10-20/h4-6,10,12-13,21H,7-9,11H2,1-3H3
InChIKeyRTRFVUYYWRAPJH-UHFFFAOYSA-N
XLogP1.74
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-hydroxy-2-methylphenoxy)methyl]-N-methylcyclohexene-1-carboxamide;propan-2-yl 2-[(3-hydroxy-2-methylphenoxy)methyl]-4-methylpiperazine-1-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]morpholine-4-carboxylate;propan-2-yl 3-[(3-hydroxy-2-methylphenoxy)methyl]thiomorpholine-4-carboxylate
CID 161246091
2-hydroxy-6-[[1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde
CID 118953502
2-hydroxy-6-[[(3R)-4-[2-(1-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
CID 146567594
2-[(3S)-3-[(2-formyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]-6-hydroxybenzaldehyde
CID 146464571
2-[3-[(2-formyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]-6-hydroxybenzaldehyde
CID 146464572
2-hydroxy-6-[[(3S)-4-[2-(2-hydroxypropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde
CID 146567615
2-hydroxy-6-[[(3S)-4-[2-[(2S)-2-hydroxypropyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
CID 146616690
2-hydroxy-6-[[(2S)-1-[(2-methyl-3-pyridinyl)methyl]piperidin-2-yl]methoxy]benzaldehyde
CID 175099546
2-hydroxy-6-[[(1S,2S,4R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl]methoxy]benzaldehyde
CID 118072799
2-hydroxy-6-[[(2S)-1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde
CID 86295709
2-[[(2R)-1-(2-formylbenzoyl)piperidin-2-yl]methoxy]-6-hydroxybenzaldehyde
CID 146525211
ethane;2-hydroxy-6-[[1-(2-propan-2-ylpyrazol-3-yl)piperidin-2-yl]methoxy]benzaldehyde
CID 145045372

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2-formyl-3-hydroxyphenoxy)methyl]-4-methylpiperazine-1-carboxylate?
The IUPAC name of propan-2-yl 2-[(2-formyl-3-hydroxyphenoxy)methyl]-4-methylpiperazine-1-carboxylate (CID 86295290) is propan-2-yl 2-[(2-formyl-3-hydroxyphenoxy)methyl]-4-methylpiperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(2-formyl-3-hydroxyphenoxy)methyl]-4-methylpiperazine-1-carboxylate?
The canonical SMILES for propan-2-yl 2-[(2-formyl-3-hydroxyphenoxy)methyl]-4-methylpiperazine-1-carboxylate is CC(C)OC(=O)N1CCN(C)CC1COc1cccc(O)c1C=O.
What is the InChIKey of propan-2-yl 2-[(2-formyl-3-hydroxyphenoxy)methyl]-4-methylpiperazine-1-carboxylate?
The InChIKey is RTRFVUYYWRAPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-12(2)24-17(22)19-8-7-18(3)9-13(19)11-23-16-6-4-5-15(21)14(16)10-20/h4-6,10,12-13,21H,7-9,11H2,1-3H3.
What are the key properties of propan-2-yl 2-[(2-formyl-3-hydroxyphenoxy)methyl]-4-methylpiperazine-1-carboxylate?
propan-2-yl 2-[(2-formyl-3-hydroxyphenoxy)methyl]-4-methylpiperazine-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(2-formyl-3-hydroxyphenoxy)methyl]-4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 86295290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).