tert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate

C14H20N4O3 — CID 72985780

IUPACtert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)NC(=O)NCc1ccccc1
InChIInChI=1S/C14H20N4O3/c1-14(2,3)21-13(20)18-11(15)17-12(19)16-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H4,15,16,17,18,19,20)
InChIKeyGVHHULBUNIRLOW-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.74
Rot. Bonds2

About tert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate

tert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate (PubChem CID 72985780) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is tert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate
PubChem CID72985780
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Nametert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)NC(=O)NCc1ccccc1
InChIInChI=1S/C14H20N4O3/c1-14(2,3)21-13(20)18-11(15)17-12(19)16-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H4,15,16,17,18,19,20)
InChIKeyGVHHULBUNIRLOW-UHFFFAOYSA-N
XLogP1.74
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.74
H-Bond Donors ≤ 53
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

benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
CID 18525446
ethyl N-(benzylcarbamoyl)carbamate
CID 2748727
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate
CID 11121334
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
1-benzyl-3-(2-methyl-2-phenylpropyl)urea
CID 38887064
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55425396
N-(benzylcarbamoyl)carbamoyl chloride
CID 10443184
1-benzyl-3-(2,3,3-trimethylbutan-2-yl)urea
CID 131211782
N-(benzylcarbamoyl)-2,2,2-trifluoroacetamide
CID 71671968
tert-butyl N-[amino-[(6-diphenylphosphanylpyridine-2-carbonyl)amino]methylidene]carbamate
CID 86645781
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate?
The IUPAC name of tert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate (CID 72985780) is tert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate?
The canonical SMILES for tert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate is CC(C)(C)OC(=O)N=C(N)NC(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate?
The InChIKey is GVHHULBUNIRLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-14(2,3)21-13(20)18-11(15)17-12(19)16-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H4,15,16,17,18,19,20).
What are the key properties of tert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate?
tert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate has a molecular weight of 292.34 g/mol, XLogP of 1.74, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate is sourced from PubChem (CID 72985780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).