[2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate

C36H44N2O5 — CID 175303379

IUPAC[2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate
SMILESCN(C)C(=O)COC(=O)C(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C36H44N2O5/c1-36(2,35(41)42-26-33(40)37(3)4)30-19-17-27(18-20-30)32(39)16-11-23-38-24-21-31(22-25-38)43-34(28-12-7-5-8-13-28)29-14-9-6-10-15-29/h5-10,12-15,17-20,31,34H,11,16,21-26H2,1-4H3
InChIKeySNEMLWFKAYZABN-UHFFFAOYSA-N
MW584.76 g/mol
LogP5.83
Rot. Bonds13

About [2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate

[2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate (PubChem CID 175303379) has the molecular formula C36H44N2O5 and a molecular weight of 584.76 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate
PubChem CID175303379
Molecular FormulaC36H44N2O5
Molecular Weight584.76 g/mol
Exact Mass584.33
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate
SMILESCN(C)C(=O)COC(=O)C(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C36H44N2O5/c1-36(2,35(41)42-26-33(40)37(3)4)30-19-17-27(18-20-30)32(39)16-11-23-38-24-21-31(22-25-38)43-34(28-12-7-5-8-13-28)29-14-9-6-10-15-29/h5-10,12-15,17-20,31,34H,11,16,21-26H2,1-4H3
InChIKeySNEMLWFKAYZABN-UHFFFAOYSA-N
XLogP5.83
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate with MolForge

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Related Compounds

2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate
CID 164899034
2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid
CID 170346295
4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid
CID 67421040
2-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid
CID 20572775
but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one
CID 70440131
2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid
CID 97303963
but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid
CID 67903218
(1Z)-1-[4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butylidene]guanidine
CID 166057240
ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate
CID 19874399
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine;2-methylpropanoic acid
CID 158283333
2-[4-[4-[4-(2-benzhydryl-3-hydroxyphenyl)piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid
CID 150630475
ethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate
CID 139601780

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate (CID 175303379) is [2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate is CN(C)C(=O)COC(=O)C(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate?
The InChIKey is SNEMLWFKAYZABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O5/c1-36(2,35(41)42-26-33(40)37(3)4)30-19-17-27(18-20-30)32(39)16-11-23-38-24-21-31(22-25-38)43-34(28-12-7-5-8-13-28)29-14-9-6-10-15-29/h5-10,12-15,17-20,31,34H,11,16,21-26H2,1-4H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate?
[2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate has a molecular weight of 584.76 g/mol, XLogP of 5.83, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 175303379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).