tert-butyl N-[2-[4-(3-acetamidophenyl)phenoxy]ethyl]-N-(4,4-dimethylcyclohexyl)carbamate

C29H40N2O4 — CID 58276241

IUPACtert-butyl N-[2-[4-(3-acetamidophenyl)phenoxy]ethyl]-N-(4,4-dimethylcyclohexyl)carbamate
SMILESCC(=O)Nc1cccc(-c2ccc(OCCN(C(=O)OC(C)(C)C)C3CCC(C)(C)CC3)cc2)c1
InChIInChI=1S/C29H40N2O4/c1-21(32)30-24-9-7-8-23(20-24)22-10-12-26(13-11-22)34-19-18-31(27(33)35-28(2,3)4)25-14-16-29(5,6)17-15-25/h7-13,20,25H,14-19H2,1-6H3,(H,30,32)
InChIKeyIUSXSDUHZIGOEM-UHFFFAOYSA-N
MW480.65 g/mol
LogP6.90
Rot. Bonds7

About tert-butyl N-[2-[4-(3-acetamidophenyl)phenoxy]ethyl]-N-(4,4-dimethylcyclohexyl)carbamate

tert-butyl N-[2-[4-(3-acetamidophenyl)phenoxy]ethyl]-N-(4,4-dimethylcyclohexyl)carbamate (PubChem CID 58276241) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(3-acetamidophenyl)phenoxy]ethyl]-N-(4,4-dimethylcyclohexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(3-acetamidophenyl)phenoxy]ethyl]-N-(4,4-dimethylcyclohexyl)carbamate
PubChem CID58276241
Molecular FormulaC29H40N2O4
Molecular Weight480.65 g/mol
Exact Mass480.30
IUPAC Nametert-butyl N-[2-[4-(3-acetamidophenyl)phenoxy]ethyl]-N-(4,4-dimethylcyclohexyl)carbamate
SMILESCC(=O)Nc1cccc(-c2ccc(OCCN(C(=O)OC(C)(C)C)C3CCC(C)(C)CC3)cc2)c1
InChIInChI=1S/C29H40N2O4/c1-21(32)30-24-9-7-8-23(20-24)22-10-12-26(13-11-22)34-19-18-31(27(33)35-28(2,3)4)25-14-16-29(5,6)17-15-25/h7-13,20,25H,14-19H2,1-6H3,(H,30,32)
InChIKeyIUSXSDUHZIGOEM-UHFFFAOYSA-N
XLogP6.90
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[4-(3-acetamidophenyl)phenoxy]ethyl]-N-(4,4-dimethylcyclohexyl)carbamate with MolForge

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Related Compounds

[2-[3-[4-[2-[(4,4-dimethylcyclohexyl)amino]ethoxy]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 68603891
tert-butyl N-(4,4-dimethylcyclohexyl)-N-[[4-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
CID 58276376
N-[4-[4-[3-(4,4-dimethylcyclohexyl)propoxy]phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 123442650
tert-butyl N-(oxiran-2-yl)-N-(2-phenoxyethyl)carbamate
CID 87532923
2-methylpropyl N-[2-(4-bromophenoxy)ethyl]-N-(4,4-dimethylcyclohexyl)carbamate
CID 90902117
N-(3-acetamidophenyl)-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]propanamide
CID 86919247
tert-butyl N-[3-[(4,4-dimethylcyclohexyl)amino]phenyl]carbamate
CID 107239837
tert-butyl N-[3-[4-(aminomethyl)phenyl]phenyl]carbamate
CID 59206790
tert-butyl N-[2-[[N-[2-(3-acetamidophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884423
1-bromo-4-(2-bromoethoxy)benzene;4-bromophenol;tert-butyl N-[2-(4-bromophenoxy)ethyl]-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate
CID 160827067
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53218486
tert-butyl N-[3-(4-isocyanophenoxy)propyl]-N-piperidin-4-ylcarbamate
CID 58996527

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(3-acetamidophenyl)phenoxy]ethyl]-N-(4,4-dimethylcyclohexyl)carbamate?
The IUPAC name of tert-butyl N-[2-[4-(3-acetamidophenyl)phenoxy]ethyl]-N-(4,4-dimethylcyclohexyl)carbamate (CID 58276241) is tert-butyl N-[2-[4-(3-acetamidophenyl)phenoxy]ethyl]-N-(4,4-dimethylcyclohexyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(3-acetamidophenyl)phenoxy]ethyl]-N-(4,4-dimethylcyclohexyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(3-acetamidophenyl)phenoxy]ethyl]-N-(4,4-dimethylcyclohexyl)carbamate is CC(=O)Nc1cccc(-c2ccc(OCCN(C(=O)OC(C)(C)C)C3CCC(C)(C)CC3)cc2)c1.
What is the InChIKey of tert-butyl N-[2-[4-(3-acetamidophenyl)phenoxy]ethyl]-N-(4,4-dimethylcyclohexyl)carbamate?
The InChIKey is IUSXSDUHZIGOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O4/c1-21(32)30-24-9-7-8-23(20-24)22-10-12-26(13-11-22)34-19-18-31(27(33)35-28(2,3)4)25-14-16-29(5,6)17-15-25/h7-13,20,25H,14-19H2,1-6H3,(H,30,32).
What are the key properties of tert-butyl N-[2-[4-(3-acetamidophenyl)phenoxy]ethyl]-N-(4,4-dimethylcyclohexyl)carbamate?
tert-butyl N-[2-[4-(3-acetamidophenyl)phenoxy]ethyl]-N-(4,4-dimethylcyclohexyl)carbamate has a molecular weight of 480.65 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(3-acetamidophenyl)phenoxy]ethyl]-N-(4,4-dimethylcyclohexyl)carbamate is sourced from PubChem (CID 58276241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).