tert-butyl N-benzyl-N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]carbamate

C30H36N2O4 — CID 45280841

IUPACtert-butyl N-benzyl-N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]carbamate
SMILESCC(C)C(=O)Nc1cccc(COc2ccc(CN(Cc3ccccc3)C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C30H36N2O4/c1-22(2)28(33)31-26-13-9-12-25(18-26)21-35-27-16-14-24(15-17-27)20-32(29(34)36-30(3,4)5)19-23-10-7-6-8-11-23/h6-18,22H,19-21H2,1-5H3,(H,31,33)
InChIKeyBMLZZBYMPRPUMZ-UHFFFAOYSA-N
MW488.63 g/mol
LogP6.80
Rot. Bonds9

About tert-butyl N-benzyl-N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]carbamate

tert-butyl N-benzyl-N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]carbamate (PubChem CID 45280841) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]carbamate
PubChem CID45280841
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Nametert-butyl N-benzyl-N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]carbamate
SMILESCC(C)C(=O)Nc1cccc(COc2ccc(CN(Cc3ccccc3)C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C30H36N2O4/c1-22(2)28(33)31-26-13-9-12-25(18-26)21-35-27-16-14-24(15-17-27)20-32(29(34)36-30(3,4)5)19-23-10-7-6-8-11-23/h6-18,22H,19-21H2,1-5H3,(H,31,33)
InChIKeyBMLZZBYMPRPUMZ-UHFFFAOYSA-N
XLogP6.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]carbamate (CID 45280841) is tert-butyl N-benzyl-N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]carbamate is CC(C)C(=O)Nc1cccc(COc2ccc(CN(Cc3ccccc3)C(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of tert-butyl N-benzyl-N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]carbamate?
The InChIKey is BMLZZBYMPRPUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-22(2)28(33)31-26-13-9-12-25(18-26)21-35-27-16-14-24(15-17-27)20-32(29(34)36-30(3,4)5)19-23-10-7-6-8-11-23/h6-18,22H,19-21H2,1-5H3,(H,31,33).
What are the key properties of tert-butyl N-benzyl-N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]carbamate?
tert-butyl N-benzyl-N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]carbamate has a molecular weight of 488.63 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 45280841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).