6-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one

C37H48N2O7 — CID 68501925

IUPAC6-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)C(C)(C)Oc2ccc(COC3CNCCC3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
InChIInChI=1S/C37H48N2O7/c1-37(2)36(40)39(19-7-20-41-3)32-23-27(11-16-34(32)46-37)25-45-35-24-38-18-17-31(35)28-12-14-30(15-13-28)44-22-8-21-43-26-29-9-5-6-10-33(29)42-4/h5-6,9-16,23,31,35,38H,7-8,17-22,24-26H2,1-4H3
InChIKeyBGQXWFCASDLVHF-UHFFFAOYSA-N
MW632.80 g/mol
LogP5.88
Rot. Bonds16

About 6-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one

6-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one (PubChem CID 68501925) has the molecular formula C37H48N2O7 and a molecular weight of 632.80 g/mol. Its IUPAC name is 6-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one
PubChem CID68501925
Molecular FormulaC37H48N2O7
Molecular Weight632.80 g/mol
Exact Mass632.35
IUPAC Name6-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)C(C)(C)Oc2ccc(COC3CNCCC3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
InChIInChI=1S/C37H48N2O7/c1-37(2)36(40)39(19-7-20-41-3)32-23-27(11-16-34(32)46-37)25-45-35-24-38-18-17-31(35)28-12-14-30(15-13-28)44-22-8-21-43-26-29-9-5-6-10-33(29)42-4/h5-6,9-16,23,31,35,38H,7-8,17-22,24-26H2,1-4H3
InChIKeyBGQXWFCASDLVHF-UHFFFAOYSA-N
XLogP5.88
TPSA87.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one (CID 68501925) is 6-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one is COCCCN1C(=O)C(C)(C)Oc2ccc(COC3CNCCC3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21.
What is the InChIKey of 6-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is BGQXWFCASDLVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N2O7/c1-37(2)36(40)39(19-7-20-41-3)32-23-27(11-16-34(32)46-37)25-45-35-24-38-18-17-31(35)28-12-14-30(15-13-28)44-22-8-21-43-26-29-9-5-6-10-33(29)42-4/h5-6,9-16,23,31,35,38H,7-8,17-22,24-26H2,1-4H3.
What are the key properties of 6-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
6-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 632.80 g/mol, XLogP of 5.88, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 68501925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).