diethyl-[[4-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]phenyl]methyl]azanium

C25H36N3O3+ — CID 8948701

IUPACdiethyl-[[4-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1ccc(CNC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H35N3O3/c1-6-28(7-2)18-21-10-8-19(9-11-21)16-26-23(29)22-14-12-20(13-15-22)17-27-24(30)31-25(3,4)5/h8-15H,6-7,16-18H2,1-5H3,(H,26,29)(H,27,30)/p+1
InChIKeyQSOKRUZNHGFRIH-UHFFFAOYSA-O
MW426.58 g/mol
LogP3.07
Rot. Bonds9

About diethyl-[[4-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]phenyl]methyl]azanium

diethyl-[[4-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]phenyl]methyl]azanium (PubChem CID 8948701) has the molecular formula C25H36N3O3+ and a molecular weight of 426.58 g/mol. Its IUPAC name is diethyl-[[4-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]phenyl]methyl]azanium.

Molecular Properties

Compound Namediethyl-[[4-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]phenyl]methyl]azanium
PubChem CID8948701
Molecular FormulaC25H36N3O3+
Molecular Weight426.58 g/mol
Exact Mass426.28
IUPAC Namediethyl-[[4-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1ccc(CNC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H35N3O3/c1-6-28(7-2)18-21-10-8-19(9-11-21)16-26-23(29)22-14-12-20(13-15-22)17-27-24(30)31-25(3,4)5/h8-15H,6-7,16-18H2,1-5H3,(H,26,29)(H,27,30)/p+1
InChIKeyQSOKRUZNHGFRIH-UHFFFAOYSA-O
XLogP3.07
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze diethyl-[[4-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]phenyl]methyl]azanium with MolForge

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Related Compounds

diethyl-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]methyl]azanium
CID 8948657
diethyl-[[4-[[[4-(methoxymethyl)benzoyl]amino]methyl]phenyl]methyl]azanium
CID 8947985
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate
CID 146685470
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552
tert-butyl N-[[4-[cyclohexyl(ethyl)carbamoyl]phenyl]methyl]carbamate
CID 24632584
tert-butyl N-[[4-[6-(oxiran-2-yl)hexylcarbamoyl]phenyl]methyl]carbamate
CID 163196871
tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate
CID 139474554
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
[4-[(2,3-dihydro-1H-indene-5-carbonylamino)methyl]phenyl]methyl-diethylazanium
CID 8947914

Frequently Asked Questions

What is the IUPAC name of diethyl-[[4-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]phenyl]methyl]azanium?
The IUPAC name of diethyl-[[4-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]phenyl]methyl]azanium (CID 8948701) is diethyl-[[4-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]phenyl]methyl]azanium.
What is the SMILES notation for diethyl-[[4-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]phenyl]methyl]azanium?
The canonical SMILES for diethyl-[[4-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]phenyl]methyl]azanium is CC[NH+](CC)Cc1ccc(CNC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of diethyl-[[4-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]phenyl]methyl]azanium?
The InChIKey is QSOKRUZNHGFRIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H35N3O3/c1-6-28(7-2)18-21-10-8-19(9-11-21)16-26-23(29)22-14-12-20(13-15-22)17-27-24(30)31-25(3,4)5/h8-15H,6-7,16-18H2,1-5H3,(H,26,29)(H,27,30)/p+1.
What are the key properties of diethyl-[[4-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]phenyl]methyl]azanium?
diethyl-[[4-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]phenyl]methyl]azanium has a molecular weight of 426.58 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[[4-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]phenyl]methyl]azanium is sourced from PubChem (CID 8948701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).