9-[(4-tert-butylphenyl)methyl]-4-[(4-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane

C28H39NO — CID 171919252

IUPAC9-[(4-tert-butylphenyl)methyl]-4-[(4-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane
SMILESCc1ccc(CC2CCOC3(CCN(Cc4ccc(C(C)(C)C)cc4)CC3)C2)cc1
InChIInChI=1S/C28H39NO/c1-22-5-7-23(8-6-22)19-25-13-18-30-28(20-25)14-16-29(17-15-28)21-24-9-11-26(12-10-24)27(2,3)4/h5-12,25H,13-21H2,1-4H3
InChIKeyHLFNBGXPXNTZPS-UHFFFAOYSA-N
MW405.63 g/mol
LogP6.30
Rot. Bonds4

About 9-[(4-tert-butylphenyl)methyl]-4-[(4-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane

9-[(4-tert-butylphenyl)methyl]-4-[(4-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 171919252) has the molecular formula C28H39NO and a molecular weight of 405.63 g/mol. Its IUPAC name is 9-[(4-tert-butylphenyl)methyl]-4-[(4-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[(4-tert-butylphenyl)methyl]-4-[(4-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane
PubChem CID171919252
Molecular FormulaC28H39NO
Molecular Weight405.63 g/mol
Exact Mass405.30
IUPAC Name9-[(4-tert-butylphenyl)methyl]-4-[(4-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane
SMILESCc1ccc(CC2CCOC3(CCN(Cc4ccc(C(C)(C)C)cc4)CC3)C2)cc1
InChIInChI=1S/C28H39NO/c1-22-5-7-23(8-6-22)19-25-13-18-30-28(20-25)14-16-29(17-15-28)21-24-9-11-26(12-10-24)27(2,3)4/h5-12,25H,13-21H2,1-4H3
InChIKeyHLFNBGXPXNTZPS-UHFFFAOYSA-N
XLogP6.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-[4-[(1S)-4-methoxy-1-[(2S)-2-methylpyrrolidin-1-yl]butyl]phenyl]phenyl]methyl]piperidine
CID 57328209
4-(4-{[3-(Hydroxymethyl)-3-(2-methylbenzyl)piperidin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
CID 16191800
(R)-1-benzyl-2-((R)-2-methoxy-1-phenylethyl)piperidine
CID 16719672
1-Benzyl-4-(4-phenylbutoxymethyl)piperidine;hydrochloride
CID 45262131
1-Benzyl-4-(5-phenylpentoxymethyl)piperidine;hydrochloride
CID 45262192
1-Benzyl-4-[2-[(4-tert-butylphenyl)methoxy]ethyl]piperidine;hydrochloride
CID 45265129
1-[[4-[4-[(1R)-4-methoxy-1-[(2S)-2-methylpyrrolidin-1-yl]butyl]phenyl]phenyl]methyl]piperidine
CID 57328146
9-(4-Tert-butylbenzyl)-1-oxa-9-azaspiro[5.5]undecane
CID 145986549
9-[(4-Tert-butylphenyl)methyl]-4-oxa-9-azaspiro[5.5]undecane
CID 145990203
US11214540, Example 3
CID 142475195
2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 2880264
4-(4-{[4-(Hydroxymethyl)-4-(2-phenylethyl)-1-piperidinyl]methyl}phenyl)-2-methyl-3-butyn-2-ol
CID 23723273

Frequently Asked Questions

What is the IUPAC name of 9-[(4-tert-butylphenyl)methyl]-4-[(4-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-[(4-tert-butylphenyl)methyl]-4-[(4-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane (CID 171919252) is 9-[(4-tert-butylphenyl)methyl]-4-[(4-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-[(4-tert-butylphenyl)methyl]-4-[(4-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-[(4-tert-butylphenyl)methyl]-4-[(4-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane is Cc1ccc(CC2CCOC3(CCN(Cc4ccc(C(C)(C)C)cc4)CC3)C2)cc1.
What is the InChIKey of 9-[(4-tert-butylphenyl)methyl]-4-[(4-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is HLFNBGXPXNTZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO/c1-22-5-7-23(8-6-22)19-25-13-18-30-28(20-25)14-16-29(17-15-28)21-24-9-11-26(12-10-24)27(2,3)4/h5-12,25H,13-21H2,1-4H3.
What are the key properties of 9-[(4-tert-butylphenyl)methyl]-4-[(4-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane?
9-[(4-tert-butylphenyl)methyl]-4-[(4-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 405.63 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-tert-butylphenyl)methyl]-4-[(4-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 171919252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).