tert-butyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate

C16H24N6O2 — CID 168605461

IUPACtert-butyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2cc(/N=C(\N)N=C(N)N)ccc21
InChIInChI=1S/C16H24N6O2/c1-16(2,3)24-15(23)22-8-4-5-10-9-11(6-7-12(10)22)20-14(19)21-13(17)18/h6-7,9H,4-5,8H2,1-3H3,(H6,17,18,19,20,21)
InChIKeyKFHZUHBSMUCFHV-UHFFFAOYSA-N
MW332.41 g/mol
LogP1.59
Rot. Bonds1

About tert-butyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 168605461) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is tert-butyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID168605461
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Nametert-butyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2cc(/N=C(\N)N=C(N)N)ccc21
InChIInChI=1S/C16H24N6O2/c1-16(2,3)24-15(23)22-8-4-5-10-9-11(6-7-12(10)22)20-14(19)21-13(17)18/h6-7,9H,4-5,8H2,1-3H3,(H6,17,18,19,20,21)
InChIKeyKFHZUHBSMUCFHV-UHFFFAOYSA-N
XLogP1.59
TPSA132.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.59
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

methyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 168601999
tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 168603963
tert-butyl 6-(2-aminopropan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469429
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
tert-butyl 6-(propan-2-ylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 103747948
tert-butyl 6-(2-aminopropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469487
tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
CID 168605256
tert-butyl 5-(aminomethyl)-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 178200769
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid
CID 167723595
tert-butyl 6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117470874
tert-butyl 6-(azetidin-3-ylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 107242293

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 168605461) is tert-butyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1CCCc2cc(/N=C(\N)N=C(N)N)ccc21.
What is the InChIKey of tert-butyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is KFHZUHBSMUCFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-16(2,3)24-15(23)22-8-4-5-10-9-11(6-7-12(10)22)20-14(19)21-13(17)18/h6-7,9H,4-5,8H2,1-3H3,(H6,17,18,19,20,21).
What are the key properties of tert-butyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 332.41 g/mol, XLogP of 1.59, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 168605461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).