3-(1-benzylpiperidin-4-yl)-1-[4-[3-(dimethylamino)-1-(2-methoxyphenoxy)propyl]phenyl]propan-1-one

C33H42N2O3 — CID 139836303

IUPAC3-(1-benzylpiperidin-4-yl)-1-[4-[3-(dimethylamino)-1-(2-methoxyphenoxy)propyl]phenyl]propan-1-one
SMILESCOc1ccccc1OC(CCN(C)C)c1ccc(C(=O)CCC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C33H42N2O3/c1-34(2)22-21-31(38-33-12-8-7-11-32(33)37-3)29-16-14-28(15-17-29)30(36)18-13-26-19-23-35(24-20-26)25-27-9-5-4-6-10-27/h4-12,14-17,26,31H,13,18-25H2,1-3H3
InChIKeyMZBWMTKKFKVUOG-UHFFFAOYSA-N
MW514.71 g/mol
LogP6.64
Rot. Bonds13

About 3-(1-benzylpiperidin-4-yl)-1-[4-[3-(dimethylamino)-1-(2-methoxyphenoxy)propyl]phenyl]propan-1-one

3-(1-benzylpiperidin-4-yl)-1-[4-[3-(dimethylamino)-1-(2-methoxyphenoxy)propyl]phenyl]propan-1-one (PubChem CID 139836303) has the molecular formula C33H42N2O3 and a molecular weight of 514.71 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)-1-[4-[3-(dimethylamino)-1-(2-methoxyphenoxy)propyl]phenyl]propan-1-one.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)-1-[4-[3-(dimethylamino)-1-(2-methoxyphenoxy)propyl]phenyl]propan-1-one
PubChem CID139836303
Molecular FormulaC33H42N2O3
Molecular Weight514.71 g/mol
Exact Mass514.32
IUPAC Name3-(1-benzylpiperidin-4-yl)-1-[4-[3-(dimethylamino)-1-(2-methoxyphenoxy)propyl]phenyl]propan-1-one
SMILESCOc1ccccc1OC(CCN(C)C)c1ccc(C(=O)CCC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C33H42N2O3/c1-34(2)22-21-31(38-33-12-8-7-11-32(33)37-3)29-16-14-28(15-17-29)30(36)18-13-26-19-23-35(24-20-26)25-27-9-5-4-6-10-27/h4-12,14-17,26,31H,13,18-25H2,1-3H3
InChIKeyMZBWMTKKFKVUOG-UHFFFAOYSA-N
XLogP6.64
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(1-benzylpiperidin-4-yl)-1-[4-[3-(dimethylamino)-1-(2-methoxyphenoxy)propyl]phenyl]propan-1-one with MolForge

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Related Compounds

3-(1-benzylpiperidin-4-yl)-1-[4-[3-(methylamino)-1-[4-(trifluoromethyl)phenyl]propoxy]phenyl]propan-1-one
CID 139836307
[3-[2-[(1-benzylpiperidin-4-yl)methylamino]phenoxy]-3-phenylpropyl]-methylcarbamic acid
CID 146308622
tert-butyl N-[3-[4-[4-(1-benzylpiperidin-4-yl)butanoyl]phenyl]-3-hydroxypropyl]-N-methylcarbamate
CID 139836287
1-benzyl-4-[3-(2-methoxyphenoxy)-3-phenylpropyl]piperazine;hydron;dichloride
CID 50987098
3-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 19108487
2-[4-[(1R)-3-(dimethylamino)-1-phenylpropoxy]-3-methoxyphenyl]-2-hydroxy-1-phenylethanone
CID 121407741
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methylbenzamide
CID 10019926
3-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one
CID 18621016
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methylbenzamide;hydrochloride
CID 14096792
2-[[(3R)-3-(2-methoxyphenoxy)-3-phenylpropyl]-methylamino]acetic acid
CID 101120687
N-benzyl-N-[2-(1-benzylpiperidin-4-yl)ethyl]benzamide
CID 14553502
3-(1-benzylpiperidin-4-yl)-1-(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)propan-1-one
CID 46889354

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-[4-[3-(dimethylamino)-1-(2-methoxyphenoxy)propyl]phenyl]propan-1-one?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-[4-[3-(dimethylamino)-1-(2-methoxyphenoxy)propyl]phenyl]propan-1-one (CID 139836303) is 3-(1-benzylpiperidin-4-yl)-1-[4-[3-(dimethylamino)-1-(2-methoxyphenoxy)propyl]phenyl]propan-1-one.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)-1-[4-[3-(dimethylamino)-1-(2-methoxyphenoxy)propyl]phenyl]propan-1-one?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)-1-[4-[3-(dimethylamino)-1-(2-methoxyphenoxy)propyl]phenyl]propan-1-one is COc1ccccc1OC(CCN(C)C)c1ccc(C(=O)CCC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)-1-[4-[3-(dimethylamino)-1-(2-methoxyphenoxy)propyl]phenyl]propan-1-one?
The InChIKey is MZBWMTKKFKVUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O3/c1-34(2)22-21-31(38-33-12-8-7-11-32(33)37-3)29-16-14-28(15-17-29)30(36)18-13-26-19-23-35(24-20-26)25-27-9-5-4-6-10-27/h4-12,14-17,26,31H,13,18-25H2,1-3H3.
What are the key properties of 3-(1-benzylpiperidin-4-yl)-1-[4-[3-(dimethylamino)-1-(2-methoxyphenoxy)propyl]phenyl]propan-1-one?
3-(1-benzylpiperidin-4-yl)-1-[4-[3-(dimethylamino)-1-(2-methoxyphenoxy)propyl]phenyl]propan-1-one has a molecular weight of 514.71 g/mol, XLogP of 6.64, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-4-yl)-1-[4-[3-(dimethylamino)-1-(2-methoxyphenoxy)propyl]phenyl]propan-1-one is sourced from PubChem (CID 139836303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).