4-cyclopropyl-4-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]butan-2-one

C33H47NO3 — CID 146337345

IUPAC4-cyclopropyl-4-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]butan-2-one
SMILESCOc1ccc(CCCC(C)(C)C)c(N2CCC(COc3cccc(C(CC(C)=O)C4CC4)c3)CC2)c1
InChIInChI=1S/C33H47NO3/c1-24(35)20-31(26-11-12-26)28-8-6-10-30(21-28)37-23-25-15-18-34(19-16-25)32-22-29(36-5)14-13-27(32)9-7-17-33(2,3)4/h6,8,10,13-14,21-22,25-26,31H,7,9,11-12,15-20,23H2,1-5H3
InChIKeyTTXBMXOKFHICLC-UHFFFAOYSA-N
MW505.74 g/mol
LogP7.83
Rot. Bonds12

About 4-cyclopropyl-4-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]butan-2-one

4-cyclopropyl-4-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]butan-2-one (PubChem CID 146337345) has the molecular formula C33H47NO3 and a molecular weight of 505.74 g/mol. Its IUPAC name is 4-cyclopropyl-4-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-cyclopropyl-4-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]butan-2-one
PubChem CID146337345
Molecular FormulaC33H47NO3
Molecular Weight505.74 g/mol
Exact Mass505.36
IUPAC Name4-cyclopropyl-4-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]butan-2-one
SMILESCOc1ccc(CCCC(C)(C)C)c(N2CCC(COc3cccc(C(CC(C)=O)C4CC4)c3)CC2)c1
InChIInChI=1S/C33H47NO3/c1-24(35)20-31(26-11-12-26)28-8-6-10-30(21-28)37-23-25-15-18-34(19-16-25)32-22-29(36-5)14-13-27(32)9-7-17-33(2,3)4/h6,8,10,13-14,21-22,25-26,31H,7,9,11-12,15-20,23H2,1-5H3
InChIKeyTTXBMXOKFHICLC-UHFFFAOYSA-N
XLogP7.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.74
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-cyclopropyl-4-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclopropyl-3-[3-[[1-[2-(5,5-dimethylhexanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 158014985
2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propyl-methylphosphinic acid
CID 174224512
4-[[3-(1-cyclopropylpropyl)phenoxy]methyl]-1-[2-(4,4-dimethylpentyl)-5-ethylphenyl]piperidine
CID 146337287
1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]-4-[[3-[(2R)-1-[ethoxy(propoxy)phosphoryl]propan-2-yl]phenoxy]methyl]piperidine
CID 167176199
3-cyclopropyl-3-[3-[[1-[2-(5-hydroxy-4,4-dimethylpentanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 147282318
3-[3-[[1-[2-(2-cyanopropan-2-yl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 146314437
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314590
2-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]ethyl-methoxy-methylphosphane
CID 177155328
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(1,1,1-trifluoropropan-2-yl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314583
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[2,2,3,3,3-pentafluoropropyl(propan-2-yl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314262
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(2-methoxyphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314429
(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(2-methoxyphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314428

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-4-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]butan-2-one?
The IUPAC name of 4-cyclopropyl-4-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]butan-2-one (CID 146337345) is 4-cyclopropyl-4-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]butan-2-one.
What is the SMILES notation for 4-cyclopropyl-4-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]butan-2-one?
The canonical SMILES for 4-cyclopropyl-4-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]butan-2-one is COc1ccc(CCCC(C)(C)C)c(N2CCC(COc3cccc(C(CC(C)=O)C4CC4)c3)CC2)c1.
What is the InChIKey of 4-cyclopropyl-4-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]butan-2-one?
The InChIKey is TTXBMXOKFHICLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47NO3/c1-24(35)20-31(26-11-12-26)28-8-6-10-30(21-28)37-23-25-15-18-34(19-16-25)32-22-29(36-5)14-13-27(32)9-7-17-33(2,3)4/h6,8,10,13-14,21-22,25-26,31H,7,9,11-12,15-20,23H2,1-5H3.
What are the key properties of 4-cyclopropyl-4-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]butan-2-one?
4-cyclopropyl-4-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]butan-2-one has a molecular weight of 505.74 g/mol, XLogP of 7.83, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-4-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]butan-2-one is sourced from PubChem (CID 146337345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).