2-methoxy-2-methylpropan-1-ol;6-[[(3R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C30H46N2O6 — CID 143507369

IUPAC2-methoxy-2-methylpropan-1-ol;6-[[(3R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
SMILESCOC(C)(C)CO.COCCCN1CCOc2ccc(CO[C@H]3CNCCC3c3ccc(OC)cc3)cc21
InChIInChI=1S/C25H34N2O4.C5H12O2/c1-28-14-3-12-27-13-15-30-24-9-4-19(16-23(24)27)18-31-25-17-26-11-10-22(25)20-5-7-21(29-2)8-6-20;1-5(2,4-6)7-3/h4-9,16,22,25-26H,3,10-15,17-18H2,1-2H3;6H,4H2,1-3H3/t22?,25-;/m0./s1
InChIKeyWFQRLINTVMNERB-KGUXELJJSA-N
MW530.71 g/mol
LogP4.00
Rot. Bonds11

About 2-methoxy-2-methylpropan-1-ol;6-[[(3R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

2-methoxy-2-methylpropan-1-ol;6-[[(3R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 143507369) has the molecular formula C30H46N2O6 and a molecular weight of 530.71 g/mol. Its IUPAC name is 2-methoxy-2-methylpropan-1-ol;6-[[(3R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name2-methoxy-2-methylpropan-1-ol;6-[[(3R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID143507369
Molecular FormulaC30H46N2O6
Molecular Weight530.71 g/mol
Exact Mass530.34
IUPAC Name2-methoxy-2-methylpropan-1-ol;6-[[(3R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
SMILESCOC(C)(C)CO.COCCCN1CCOc2ccc(CO[C@H]3CNCCC3c3ccc(OC)cc3)cc21
InChIInChI=1S/C25H34N2O4.C5H12O2/c1-28-14-3-12-27-13-15-30-24-9-4-19(16-23(24)27)18-31-25-17-26-11-10-22(25)20-5-7-21(29-2)8-6-20;1-5(2,4-6)7-3/h4-9,16,22,25-26H,3,10-15,17-18H2,1-2H3;6H,4H2,1-3H3/t22?,25-;/m0./s1
InChIKeyWFQRLINTVMNERB-KGUXELJJSA-N
XLogP4.00
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.71
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-methoxy-2-methylpropan-1-ol;6-[[(3R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 2-methoxy-2-methylpropan-1-ol;6-[[(3R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 143507369) is 2-methoxy-2-methylpropan-1-ol;6-[[(3R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 2-methoxy-2-methylpropan-1-ol;6-[[(3R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 2-methoxy-2-methylpropan-1-ol;6-[[(3R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COC(C)(C)CO.COCCCN1CCOc2ccc(CO[C@H]3CNCCC3c3ccc(OC)cc3)cc21.
What is the InChIKey of 2-methoxy-2-methylpropan-1-ol;6-[[(3R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is WFQRLINTVMNERB-KGUXELJJSA-N. The full InChI is InChI=1S/C25H34N2O4.C5H12O2/c1-28-14-3-12-27-13-15-30-24-9-4-19(16-23(24)27)18-31-25-17-26-11-10-22(25)20-5-7-21(29-2)8-6-20;1-5(2,4-6)7-3/h4-9,16,22,25-26H,3,10-15,17-18H2,1-2H3;6H,4H2,1-3H3/t22?,25-;/m0./s1.
What are the key properties of 2-methoxy-2-methylpropan-1-ol;6-[[(3R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
2-methoxy-2-methylpropan-1-ol;6-[[(3R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 530.71 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methylpropan-1-ol;6-[[(3R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 143507369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).