tert-butyl N-[1-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenoxy]propan-2-yl]carbamate

C33H42N2O4 — CID 70195066

IUPACtert-butyl N-[1-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenoxy]propan-2-yl]carbamate
SMILESCC(COc1ccc(-c2ccccc2Cc2ccc(OCCN3CCCC3)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H42N2O4/c1-25(34-32(36)39-33(2,3)4)24-38-30-17-13-27(14-18-30)31-10-6-5-9-28(31)23-26-11-15-29(16-12-26)37-22-21-35-19-7-8-20-35/h5-6,9-18,25H,7-8,19-24H2,1-4H3,(H,34,36)
InChIKeyVMAKESWBXZKCPL-UHFFFAOYSA-N
MW530.71 g/mol
LogP6.71
Rot. Bonds11

About tert-butyl N-[1-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenoxy]propan-2-yl]carbamate

tert-butyl N-[1-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenoxy]propan-2-yl]carbamate (PubChem CID 70195066) has the molecular formula C33H42N2O4 and a molecular weight of 530.71 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenoxy]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenoxy]propan-2-yl]carbamate
PubChem CID70195066
Molecular FormulaC33H42N2O4
Molecular Weight530.71 g/mol
Exact Mass530.31
IUPAC Nametert-butyl N-[1-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenoxy]propan-2-yl]carbamate
SMILESCC(COc1ccc(-c2ccccc2Cc2ccc(OCCN3CCCC3)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H42N2O4/c1-25(34-32(36)39-33(2,3)4)24-38-30-17-13-27(14-18-30)31-10-6-5-9-28(31)23-26-11-15-29(16-12-26)37-22-21-35-19-7-8-20-35/h5-6,9-18,25H,7-8,19-24H2,1-4H3,(H,34,36)
InChIKeyVMAKESWBXZKCPL-UHFFFAOYSA-N
XLogP6.71
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenoxy]propan-2-yl]carbamate with MolForge

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Related Compounds

methyl 4-[[2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenyl]ethylamino]methyl]benzoate
CID 70280588
tert-butyl N-[2-[4-[4,5-dioxo-3'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-2'-yl]phenoxy]ethyl]carbamate
CID 139913421
tert-butyl N-[(2R)-1-phenoxypropan-2-yl]carbamate
CID 10586857
N-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenyl]-1,2-oxazole-3-carboxamide
CID 70197733
oxalic acid;N-[1-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propan-2-yl]acetamide
CID 22462760
tert-butyl N-[1-oxo-3-phenyl-1-[3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propylamino]propan-2-yl]carbamate
CID 20684832
1-[1-[4-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenoxy]propan-2-yl]pyrrolidin-2-one
CID 173232068
tert-butyl N-[(2R)-1-[4-[2-[4-(4-cyanophenyl)phenoxy]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 91583605
2-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]phenyl]acetic acid
CID 145346235
1-[2-[4-[2-[(4-fluorophenyl)methyl]-4-methoxyphenyl]phenoxy]ethyl]pyrrolidine
CID 67842525
3'-[[4-[(2S)-2-(2-oxopyrrolidin-1-yl)propoxy]phenyl]methyl]-2'-[4-(2-pyrrolidin-1-ylethoxy)phenyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-4,5-dione
CID 139912827
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-phenylphenyl)methoxy]phenyl]propanoate
CID 69244617

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenoxy]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenoxy]propan-2-yl]carbamate (CID 70195066) is tert-butyl N-[1-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenoxy]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenoxy]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenoxy]propan-2-yl]carbamate is CC(COc1ccc(-c2ccccc2Cc2ccc(OCCN3CCCC3)cc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenoxy]propan-2-yl]carbamate?
The InChIKey is VMAKESWBXZKCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O4/c1-25(34-32(36)39-33(2,3)4)24-38-30-17-13-27(14-18-30)31-10-6-5-9-28(31)23-26-11-15-29(16-12-26)37-22-21-35-19-7-8-20-35/h5-6,9-18,25H,7-8,19-24H2,1-4H3,(H,34,36).
What are the key properties of tert-butyl N-[1-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenoxy]propan-2-yl]carbamate?
tert-butyl N-[1-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenoxy]propan-2-yl]carbamate has a molecular weight of 530.71 g/mol, XLogP of 6.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenoxy]propan-2-yl]carbamate is sourced from PubChem (CID 70195066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).