4-(4-methoxyphenyl)-4-morpholin-4-yl-1-(3-phenyl-1-adamantyl)butan-1-one

C31H39NO3 — CID 158904841

IUPAC4-(4-methoxyphenyl)-4-morpholin-4-yl-1-(3-phenyl-1-adamantyl)butan-1-one
SMILESCOc1ccc(C(CCC(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)N2CCOCC2)cc1
InChIInChI=1S/C31H39NO3/c1-34-27-9-7-25(8-10-27)28(32-13-15-35-16-14-32)11-12-29(33)31-20-23-17-24(21-31)19-30(18-23,22-31)26-5-3-2-4-6-26/h2-10,23-24,28H,11-22H2,1H3
InChIKeyRSXSSERFAADIBG-UHFFFAOYSA-N
MW473.66 g/mol
LogP5.96
Rot. Bonds8

About 4-(4-methoxyphenyl)-4-morpholin-4-yl-1-(3-phenyl-1-adamantyl)butan-1-one

4-(4-methoxyphenyl)-4-morpholin-4-yl-1-(3-phenyl-1-adamantyl)butan-1-one (PubChem CID 158904841) has the molecular formula C31H39NO3 and a molecular weight of 473.66 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-4-morpholin-4-yl-1-(3-phenyl-1-adamantyl)butan-1-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-4-morpholin-4-yl-1-(3-phenyl-1-adamantyl)butan-1-one
PubChem CID158904841
Molecular FormulaC31H39NO3
Molecular Weight473.66 g/mol
Exact Mass473.29
IUPAC Name4-(4-methoxyphenyl)-4-morpholin-4-yl-1-(3-phenyl-1-adamantyl)butan-1-one
SMILESCOc1ccc(C(CCC(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)N2CCOCC2)cc1
InChIInChI=1S/C31H39NO3/c1-34-27-9-7-25(8-10-27)28(32-13-15-35-16-14-32)11-12-29(33)31-20-23-17-24(21-31)19-30(18-23,22-31)26-5-3-2-4-6-26/h2-10,23-24,28H,11-22H2,1H3
InChIKeyRSXSSERFAADIBG-UHFFFAOYSA-N
XLogP5.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309
(3R)-3-(4-methoxyphenyl)-3-morpholin-4-ylpropanoic acid
CID 8022836
3-(4-methoxyphenyl)-3-morpholin-4-ylpropanoic acid
CID 64527154
2-(4-methoxyphenyl)-2-morpholin-4-ylethanamine;oxalic acid
CID 171156320
5-morpholin-4-yl-5-phenylpentan-2-one
CID 67114614
N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,2-diphenylacetamide
CID 2467575
2-(4-methylpiperazin-1-yl)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone
CID 98163076
2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone
CID 98161313
(5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide
CID 98138085
4-(4-methoxyphenyl)-4-morpholin-4-ylbutan-1-amine
CID 112501198
3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]propanamide
CID 44892273
2-benzhydryloxy-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]acetamide
CID 55358314

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-4-morpholin-4-yl-1-(3-phenyl-1-adamantyl)butan-1-one?
The IUPAC name of 4-(4-methoxyphenyl)-4-morpholin-4-yl-1-(3-phenyl-1-adamantyl)butan-1-one (CID 158904841) is 4-(4-methoxyphenyl)-4-morpholin-4-yl-1-(3-phenyl-1-adamantyl)butan-1-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-4-morpholin-4-yl-1-(3-phenyl-1-adamantyl)butan-1-one?
The canonical SMILES for 4-(4-methoxyphenyl)-4-morpholin-4-yl-1-(3-phenyl-1-adamantyl)butan-1-one is COc1ccc(C(CCC(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)N2CCOCC2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-4-morpholin-4-yl-1-(3-phenyl-1-adamantyl)butan-1-one?
The InChIKey is RSXSSERFAADIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO3/c1-34-27-9-7-25(8-10-27)28(32-13-15-35-16-14-32)11-12-29(33)31-20-23-17-24(21-31)19-30(18-23,22-31)26-5-3-2-4-6-26/h2-10,23-24,28H,11-22H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-4-morpholin-4-yl-1-(3-phenyl-1-adamantyl)butan-1-one?
4-(4-methoxyphenyl)-4-morpholin-4-yl-1-(3-phenyl-1-adamantyl)butan-1-one has a molecular weight of 473.66 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-4-morpholin-4-yl-1-(3-phenyl-1-adamantyl)butan-1-one is sourced from PubChem (CID 158904841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).