tert-butyl N-[2-[2-[4-(2-benzhydryloxyethyl)piperidin-1-yl]ethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamate

C39H52N2O4 — CID 54384639

IUPACtert-butyl N-[2-[2-[4-(2-benzhydryloxyethyl)piperidin-1-yl]ethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamate
SMILESCc1c(C)c2c(c(C)c1NC(=O)OC(C)(C)C)CC(C)(CCN1CCC(CCOC(c3ccccc3)c3ccccc3)CC1)O2
InChIInChI=1S/C39H52N2O4/c1-27-28(2)35-33(29(3)34(27)40-37(42)45-38(4,5)6)26-39(7,44-35)21-24-41-22-18-30(19-23-41)20-25-43-36(31-14-10-8-11-15-31)32-16-12-9-13-17-32/h8-17,30,36H,18-26H2,1-7H3,(H,40,42)
InChIKeyVCJFSUYTWVHVRO-UHFFFAOYSA-N
MW612.86 g/mol
LogP8.95
Rot. Bonds10

About tert-butyl N-[2-[2-[4-(2-benzhydryloxyethyl)piperidin-1-yl]ethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamate

tert-butyl N-[2-[2-[4-(2-benzhydryloxyethyl)piperidin-1-yl]ethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamate (PubChem CID 54384639) has the molecular formula C39H52N2O4 and a molecular weight of 612.86 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[4-(2-benzhydryloxyethyl)piperidin-1-yl]ethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[4-(2-benzhydryloxyethyl)piperidin-1-yl]ethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamate
PubChem CID54384639
Molecular FormulaC39H52N2O4
Molecular Weight612.86 g/mol
Exact Mass612.39
IUPAC Nametert-butyl N-[2-[2-[4-(2-benzhydryloxyethyl)piperidin-1-yl]ethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamate
SMILESCc1c(C)c2c(c(C)c1NC(=O)OC(C)(C)C)CC(C)(CCN1CCC(CCOC(c3ccccc3)c3ccccc3)CC1)O2
InChIInChI=1S/C39H52N2O4/c1-27-28(2)35-33(29(3)34(27)40-37(42)45-38(4,5)6)26-39(7,44-35)21-24-41-22-18-30(19-23-41)20-25-43-36(31-14-10-8-11-15-31)32-16-12-9-13-17-32/h8-17,30,36H,18-26H2,1-7H3,(H,40,42)
InChIKeyVCJFSUYTWVHVRO-UHFFFAOYSA-N
XLogP8.95
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.86
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-benzhydryloxyethyl)-1-(2-phenylethyl)piperidine
CID 10046504
3-[4-(2-benzhydryloxyethyl)piperidin-1-yl]-1-(furan-2-yl)propan-1-one
CID 170859253
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3R)-3-phenylbutyl]piperidine
CID 11628203
1-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methyl]-N-(3,3-diphenylpropyl)piperidine-4-carboxamide
CID 22111004
methyl 1-(2-benzhydryloxyethyl)piperidine-4-carboxylate
CID 86913313
4-(2-benzhydryloxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine
CID 44529538
1-(2-benzhydryloxyethyl)-4-benzylpiperidine
CID 127026610
tert-butyl N-[[1-[2-(4-phenylphenyl)propan-2-yl]piperidin-4-yl]methyl]carbamate
CID 58504033
4-[2-[bis(4-methoxyphenyl)methoxy]ethyl]-1-(3-phenylpropyl)piperidine
CID 11798707
2,5,7,8-tetramethyl-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydrochromen-6-ol
CID 139676968
2-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]-6-methoxyphenol
CID 44529534
1-[1-(2-benzhydryloxyethyl)piperidin-4-yl]ethanol
CID 111114119

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[4-(2-benzhydryloxyethyl)piperidin-1-yl]ethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[4-(2-benzhydryloxyethyl)piperidin-1-yl]ethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamate (CID 54384639) is tert-butyl N-[2-[2-[4-(2-benzhydryloxyethyl)piperidin-1-yl]ethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[4-(2-benzhydryloxyethyl)piperidin-1-yl]ethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[4-(2-benzhydryloxyethyl)piperidin-1-yl]ethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamate is Cc1c(C)c2c(c(C)c1NC(=O)OC(C)(C)C)CC(C)(CCN1CCC(CCOC(c3ccccc3)c3ccccc3)CC1)O2.
What is the InChIKey of tert-butyl N-[2-[2-[4-(2-benzhydryloxyethyl)piperidin-1-yl]ethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamate?
The InChIKey is VCJFSUYTWVHVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N2O4/c1-27-28(2)35-33(29(3)34(27)40-37(42)45-38(4,5)6)26-39(7,44-35)21-24-41-22-18-30(19-23-41)20-25-43-36(31-14-10-8-11-15-31)32-16-12-9-13-17-32/h8-17,30,36H,18-26H2,1-7H3,(H,40,42).
What are the key properties of tert-butyl N-[2-[2-[4-(2-benzhydryloxyethyl)piperidin-1-yl]ethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamate?
tert-butyl N-[2-[2-[4-(2-benzhydryloxyethyl)piperidin-1-yl]ethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamate has a molecular weight of 612.86 g/mol, XLogP of 8.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[4-(2-benzhydryloxyethyl)piperidin-1-yl]ethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamate is sourced from PubChem (CID 54384639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).