2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate

C38H50N2O4 — CID 164899034

IUPAC2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate
SMILESCCN(CC)CCOC(=O)C(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C38H50N2O4/c1-5-39(6-2)28-29-43-37(42)38(3,4)33-21-19-30(20-22-33)35(41)18-13-25-40-26-23-34(24-27-40)44-36(31-14-9-7-10-15-31)32-16-11-8-12-17-32/h7-12,14-17,19-22,34,36H,5-6,13,18,23-29H2,1-4H3
InChIKeyVJIAIBYDZBZZTD-UHFFFAOYSA-N
MW598.83 g/mol
LogP7.08
Rot. Bonds16

About 2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate

2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate (PubChem CID 164899034) has the molecular formula C38H50N2O4 and a molecular weight of 598.83 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate
PubChem CID164899034
Molecular FormulaC38H50N2O4
Molecular Weight598.83 g/mol
Exact Mass598.38
IUPAC Name2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate
SMILESCCN(CC)CCOC(=O)C(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C38H50N2O4/c1-5-39(6-2)28-29-43-37(42)38(3,4)33-21-19-30(20-22-33)35(41)18-13-25-40-26-23-34(24-27-40)44-36(31-14-9-7-10-15-31)32-16-11-8-12-17-32/h7-12,14-17,19-22,34,36H,5-6,13,18,23-29H2,1-4H3
InChIKeyVJIAIBYDZBZZTD-UHFFFAOYSA-N
XLogP7.08
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.83
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate
CID 175303379
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
(1Z)-1-[4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butylidene]guanidine
CID 166057240
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
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
7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 139601792
ethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate
CID 139601780

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate?
The IUPAC name of 2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate (CID 164899034) is 2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate.
What is the SMILES notation for 2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate?
The canonical SMILES for 2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate is CCN(CC)CCOC(=O)C(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate?
The InChIKey is VJIAIBYDZBZZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N2O4/c1-5-39(6-2)28-29-43-37(42)38(3,4)33-21-19-30(20-22-33)35(41)18-13-25-40-26-23-34(24-27-40)44-36(31-14-9-7-10-15-31)32-16-11-8-12-17-32/h7-12,14-17,19-22,34,36H,5-6,13,18,23-29H2,1-4H3.
What are the key properties of 2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate?
2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate has a molecular weight of 598.83 g/mol, XLogP of 7.08, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 164899034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).