tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C17H26N6O2 — CID 168603963

IUPACtert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(/N=C(\N)N=C(N)N)cc2CC1
InChIInChI=1S/C17H26N6O2/c1-17(2,3)25-16(24)23-8-6-11-4-5-13(10-12(11)7-9-23)21-15(20)22-14(18)19/h4-5,10H,6-9H2,1-3H3,(H6,18,19,20,21,22)
InChIKeyMSJWKSFOKGLDDM-UHFFFAOYSA-N
MW346.44 g/mol
LogP1.24
Rot. Bonds1

About tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 168603963) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID168603963
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Nametert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(/N=C(\N)N=C(N)N)cc2CC1
InChIInChI=1S/C17H26N6O2/c1-17(2,3)25-16(24)23-8-6-11-4-5-13(10-12(11)7-9-23)21-15(20)22-14(18)19/h4-5,10H,6-9H2,1-3H3,(H6,18,19,20,21,22)
InChIKeyMSJWKSFOKGLDDM-UHFFFAOYSA-N
XLogP1.24
TPSA132.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 51.24
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

tert-butyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 168605461
tert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169354113
tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
CID 168605256
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799
methyl 6-[[amino-(diaminomethylideneamino)methylidene]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 168601999
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18943683
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate
CID 163422104

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 168603963) is tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(/N=C(\N)N=C(N)N)cc2CC1.
What is the InChIKey of tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is MSJWKSFOKGLDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-17(2,3)25-16(24)23-8-6-11-4-5-13(10-12(11)7-9-23)21-15(20)22-14(18)19/h4-5,10H,6-9H2,1-3H3,(H6,18,19,20,21,22).
What are the key properties of tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 346.44 g/mol, XLogP of 1.24, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 168603963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).