tert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate

C39H48N6O6 — CID 102187327

IUPACtert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(Nc1cc(NN(C(=O)OC(C)(C)C)c2ccccc2)cc(NN(C(=O)OC(C)(C)C)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C39H48N6O6/c1-37(2,3)49-34(46)43(31-19-13-10-14-20-31)40-28-25-29(41-44(32-21-15-11-16-22-32)35(47)50-38(4,5)6)27-30(26-28)42-45(33-23-17-12-18-24-33)36(48)51-39(7,8)9/h10-27,40-42H,1-9H3
InChIKeyHFZJCEWCRTWKQB-UHFFFAOYSA-N
MW696.85 g/mol
LogP9.99
Rot. Bonds9

About tert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate

tert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate (PubChem CID 102187327) has the molecular formula C39H48N6O6 and a molecular weight of 696.85 g/mol. Its IUPAC name is tert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate
PubChem CID102187327
Molecular FormulaC39H48N6O6
Molecular Weight696.85 g/mol
Exact Mass696.36
IUPAC Nametert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(Nc1cc(NN(C(=O)OC(C)(C)C)c2ccccc2)cc(NN(C(=O)OC(C)(C)C)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C39H48N6O6/c1-37(2,3)49-34(46)43(31-19-13-10-14-20-31)40-28-25-29(41-44(32-21-15-11-16-22-32)35(47)50-38(4,5)6)27-30(26-28)42-45(33-23-17-12-18-24-33)36(48)51-39(7,8)9/h10-27,40-42H,1-9H3
InChIKeyHFZJCEWCRTWKQB-UHFFFAOYSA-N
XLogP9.99
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 59.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-phenyl-N-(trifluoromethyl)carbamate
CID 69487497
tert-butyl N-(3-aminophenyl)-N-(methylamino)carbamate
CID 175309099
tert-butyl N-phenyl-N-(phenylsulfamoyl)carbamate
CID 101179640
tert-butyl N-(2-aminoethyl)-N-phenylcarbamate;N'-phenylethane-1,2-diamine
CID 174804063
tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate
CID 70671905
4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]benzoic acid
CID 68906286
tert-butyl N-[2-(N-ethoxyanilino)-2-oxoethyl]-N-methylcarbamate
CID 54222238
tert-butyl N-(2-hydroxypropyl)-N-phenylcarbamate
CID 102052832
tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate
CID 122607216
tert-butyl N-pent-4-en-1-ynyl-N-phenylcarbamate
CID 165179783
benzyl N-anilino-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 15499636
tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate?
The IUPAC name of tert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate (CID 102187327) is tert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate.
What is the SMILES notation for tert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate?
The canonical SMILES for tert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate is CC(C)(C)OC(=O)N(Nc1cc(NN(C(=O)OC(C)(C)C)c2ccccc2)cc(NN(C(=O)OC(C)(C)C)c2ccccc2)c1)c1ccccc1.
What is the InChIKey of tert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate?
The InChIKey is HFZJCEWCRTWKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O6/c1-37(2,3)49-34(46)43(31-19-13-10-14-20-31)40-28-25-29(41-44(32-21-15-11-16-22-32)35(47)50-38(4,5)6)27-30(26-28)42-45(33-23-17-12-18-24-33)36(48)51-39(7,8)9/h10-27,40-42H,1-9H3.
What are the key properties of tert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate?
tert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate has a molecular weight of 696.85 g/mol, XLogP of 9.99, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate is sourced from PubChem (CID 102187327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).