tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate

C20H25N3O2 — CID 11121334

IUPACtert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate
SMILESCC(C)(C)OC(=O)N/C(=N\Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H25N3O2/c1-20(2,3)25-19(24)23-18(21-14-16-10-6-4-7-11-16)22-15-17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3,(H2,21,22,23,24)
InChIKeyQIRKBNPBQFOCLY-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.86
Rot. Bonds4

About tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate

tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate (PubChem CID 11121334) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate
PubChem CID11121334
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Nametert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate
SMILESCC(C)(C)OC(=O)N/C(=N\Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H25N3O2/c1-20(2,3)25-19(24)23-18(21-14-16-10-6-4-7-11-16)22-15-17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3,(H2,21,22,23,24)
InChIKeyQIRKBNPBQFOCLY-UHFFFAOYSA-N
XLogP3.86
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 20647377
tert-butyl N-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938
tert-butyl N-[N'-[[3-[(2,2-diphenylethylamino)methyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 90767390
[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid
CID 142031169
tert-butyl N-[[4-[(benzylideneamino)methyl]phenyl]methyl]carbamate
CID 101473638
tert-butyl N-[2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]anilino]-2-oxoethyl]carbamate
CID 67453314
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-(2-benzylhydrazinyl)carbamate
CID 69172873

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate?
The IUPAC name of tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate (CID 11121334) is tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate.
What is the SMILES notation for tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate?
The canonical SMILES for tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate is CC(C)(C)OC(=O)N/C(=N\Cc1ccccc1)NCc1ccccc1.
What is the InChIKey of tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate?
The InChIKey is QIRKBNPBQFOCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-20(2,3)25-19(24)23-18(21-14-16-10-6-4-7-11-16)22-15-17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3,(H2,21,22,23,24).
What are the key properties of tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate?
tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate has a molecular weight of 339.44 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate is sourced from PubChem (CID 11121334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).