tert-butyl N-[1-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]ethyl]carbamate

C15H24N6O2 — CID 168604841

IUPACtert-butyl N-[1-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cccc(/N=C(\N)N=C(N)N)c1
InChIInChI=1S/C15H24N6O2/c1-9(19-14(22)23-15(2,3)4)10-6-5-7-11(8-10)20-13(18)21-12(16)17/h5-9H,1-4H3,(H,19,22)(H6,16,17,18,20,21)
InChIKeyXKOYWKROOZHYAS-UHFFFAOYSA-N
MW320.40 g/mol
LogP1.49
Rot. Bonds3

About tert-butyl N-[1-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]ethyl]carbamate

tert-butyl N-[1-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]ethyl]carbamate (PubChem CID 168604841) has the molecular formula C15H24N6O2 and a molecular weight of 320.40 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]ethyl]carbamate
PubChem CID168604841
Molecular FormulaC15H24N6O2
Molecular Weight320.40 g/mol
Exact Mass320.20
IUPAC Nametert-butyl N-[1-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cccc(/N=C(\N)N=C(N)N)c1
InChIInChI=1S/C15H24N6O2/c1-9(19-14(22)23-15(2,3)4)10-6-5-7-11(8-10)20-13(18)21-12(16)17/h5-9H,1-4H3,(H,19,22)(H6,16,17,18,20,21)
InChIKeyXKOYWKROOZHYAS-UHFFFAOYSA-N
XLogP1.49
TPSA141.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]ethyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[1-(3-azidophenyl)ethyl]carbamate
CID 169326167
tert-butyl N-[(1R)-1-(3-hydroxyphenyl)ethyl]carbamate
CID 56955758
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915
tert-butyl N-[1-(3-acetamidophenyl)ethyl]carbamate
CID 63788679
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[1-[3-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]ethyl]carbamate
CID 58070451
tert-butyl N-[(1R)-1-[3-(trideuteriomethoxy)phenyl]ethyl]carbamate
CID 155749556
tert-butyl N-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]carbamate
CID 168603396
3-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168603760
tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]ethyl]carbamate (CID 168604841) is tert-butyl N-[1-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1cccc(/N=C(\N)N=C(N)N)c1.
What is the InChIKey of tert-butyl N-[1-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]ethyl]carbamate?
The InChIKey is XKOYWKROOZHYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O2/c1-9(19-14(22)23-15(2,3)4)10-6-5-7-11(8-10)20-13(18)21-12(16)17/h5-9H,1-4H3,(H,19,22)(H6,16,17,18,20,21).
What are the key properties of tert-butyl N-[1-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]ethyl]carbamate?
tert-butyl N-[1-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]ethyl]carbamate has a molecular weight of 320.40 g/mol, XLogP of 1.49, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]ethyl]carbamate is sourced from PubChem (CID 168604841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).