2-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-2-(4-tert-butylbenzoyl)-1,3-dioxepine-4,7-dione

C36H39NO6 — CID 156697684

IUPAC2-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-2-(4-tert-butylbenzoyl)-1,3-dioxepine-4,7-dione
SMILESCC(C)(C)c1ccc(C(=O)C2(CCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)OC(=O)C=CC(=O)O2)cc1
InChIInChI=1S/C36H39NO6/c1-35(2,3)29-16-14-28(15-17-29)34(40)36(42-31(38)18-19-32(39)43-36)22-25-37-23-20-30(21-24-37)41-33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-19,30,33H,20-25H2,1-3H3
InChIKeyMKZZOJCHAPOYBL-UHFFFAOYSA-N
MW581.71 g/mol
LogP6.18
Rot. Bonds9

About 2-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-2-(4-tert-butylbenzoyl)-1,3-dioxepine-4,7-dione

2-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-2-(4-tert-butylbenzoyl)-1,3-dioxepine-4,7-dione (PubChem CID 156697684) has the molecular formula C36H39NO6 and a molecular weight of 581.71 g/mol. Its IUPAC name is 2-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-2-(4-tert-butylbenzoyl)-1,3-dioxepine-4,7-dione.

Molecular Properties

Compound Name2-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-2-(4-tert-butylbenzoyl)-1,3-dioxepine-4,7-dione
PubChem CID156697684
Molecular FormulaC36H39NO6
Molecular Weight581.71 g/mol
Exact Mass581.28
IUPAC Name2-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-2-(4-tert-butylbenzoyl)-1,3-dioxepine-4,7-dione
SMILESCC(C)(C)c1ccc(C(=O)C2(CCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)OC(=O)C=CC(=O)O2)cc1
InChIInChI=1S/C36H39NO6/c1-35(2,3)29-16-14-28(15-17-29)34(40)36(42-31(38)18-19-32(39)43-36)22-25-37-23-20-30(21-24-37)41-33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-19,30,33H,20-25H2,1-3H3
InChIKeyMKZZOJCHAPOYBL-UHFFFAOYSA-N
XLogP6.18
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.71
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-2-(4-tert-butylbenzoyl)-1,3-dioxepine-4,7-dione with MolForge

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Related Compounds

4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid
CID 67421040
but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid
CID 67903218
4-[(4-tert-butylphenyl)-phenylmethoxy]-1-methylpiperidine
CID 19874379
2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid
CID 170346295
(1Z)-1-[4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butylidene]guanidine
CID 166057240
but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one
CID 70440131
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine;2-methylpropanoic acid
CID 158283333
[2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate
CID 175303379
2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl acetate
CID 70366445
2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate
CID 164899034
2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]acetic acid
CID 19874276
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine
CID 10969393

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-2-(4-tert-butylbenzoyl)-1,3-dioxepine-4,7-dione?
The IUPAC name of 2-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-2-(4-tert-butylbenzoyl)-1,3-dioxepine-4,7-dione (CID 156697684) is 2-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-2-(4-tert-butylbenzoyl)-1,3-dioxepine-4,7-dione.
What is the SMILES notation for 2-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-2-(4-tert-butylbenzoyl)-1,3-dioxepine-4,7-dione?
The canonical SMILES for 2-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-2-(4-tert-butylbenzoyl)-1,3-dioxepine-4,7-dione is CC(C)(C)c1ccc(C(=O)C2(CCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)OC(=O)C=CC(=O)O2)cc1.
What is the InChIKey of 2-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-2-(4-tert-butylbenzoyl)-1,3-dioxepine-4,7-dione?
The InChIKey is MKZZOJCHAPOYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO6/c1-35(2,3)29-16-14-28(15-17-29)34(40)36(42-31(38)18-19-32(39)43-36)22-25-37-23-20-30(21-24-37)41-33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-19,30,33H,20-25H2,1-3H3.
What are the key properties of 2-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-2-(4-tert-butylbenzoyl)-1,3-dioxepine-4,7-dione?
2-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-2-(4-tert-butylbenzoyl)-1,3-dioxepine-4,7-dione has a molecular weight of 581.71 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-2-(4-tert-butylbenzoyl)-1,3-dioxepine-4,7-dione is sourced from PubChem (CID 156697684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).