tert-butyl N-[[2-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-benzylcarbamate

C33H34N2O4 — CID 45280843

IUPACtert-butyl N-[[2-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-benzylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)Cc1ccccc1OCc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C33H34N2O4/c1-33(2,3)39-32(37)35(22-25-13-6-4-7-14-25)23-28-18-10-11-20-30(28)38-24-26-15-12-19-29(21-26)34-31(36)27-16-8-5-9-17-27/h4-21H,22-24H2,1-3H3,(H,34,36)
InChIKeyMQIKTSLRSXYJAF-UHFFFAOYSA-N
MW522.65 g/mol
LogP7.46
Rot. Bonds9

About tert-butyl N-[[2-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-benzylcarbamate

tert-butyl N-[[2-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-benzylcarbamate (PubChem CID 45280843) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is tert-butyl N-[[2-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-benzylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-benzylcarbamate
PubChem CID45280843
Molecular FormulaC33H34N2O4
Molecular Weight522.65 g/mol
Exact Mass522.25
IUPAC Nametert-butyl N-[[2-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-benzylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)Cc1ccccc1OCc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C33H34N2O4/c1-33(2,3)39-32(37)35(22-25-13-6-4-7-14-25)23-28-18-10-11-20-30(28)38-24-26-15-12-19-29(21-26)34-31(36)27-16-8-5-9-17-27/h4-21H,22-24H2,1-3H3,(H,34,36)
InChIKeyMQIKTSLRSXYJAF-UHFFFAOYSA-N
XLogP7.46
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[2-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-benzylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-benzylcarbamate?
The IUPAC name of tert-butyl N-[[2-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-benzylcarbamate (CID 45280843) is tert-butyl N-[[2-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-benzylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-benzylcarbamate?
The canonical SMILES for tert-butyl N-[[2-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-benzylcarbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)Cc1ccccc1OCc1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of tert-butyl N-[[2-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-benzylcarbamate?
The InChIKey is MQIKTSLRSXYJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O4/c1-33(2,3)39-32(37)35(22-25-13-6-4-7-14-25)23-28-18-10-11-20-30(28)38-24-26-15-12-19-29(21-26)34-31(36)27-16-8-5-9-17-27/h4-21H,22-24H2,1-3H3,(H,34,36).
What are the key properties of tert-butyl N-[[2-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-benzylcarbamate?
tert-butyl N-[[2-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-benzylcarbamate has a molecular weight of 522.65 g/mol, XLogP of 7.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-benzylcarbamate is sourced from PubChem (CID 45280843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).