tert-butyl 3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]pyrrolidine-1-carboxylate

C19H30N4O2 — CID 110032304

IUPACtert-butyl 3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]pyrrolidine-1-carboxylate
SMILESCc1cc(C)cc(N/C(N)=N/CC2CCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C19H30N4O2/c1-13-8-14(2)10-16(9-13)22-17(20)21-11-15-6-7-23(12-15)18(24)25-19(3,4)5/h8-10,15H,6-7,11-12H2,1-5H3,(H3,20,21,22)
InChIKeyAXTGIHAIBVPOGZ-UHFFFAOYSA-N
MW346.48 g/mol
LogP3.29
Rot. Bonds3

About tert-butyl 3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 110032304) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is tert-butyl 3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID110032304
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Nametert-butyl 3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]pyrrolidine-1-carboxylate
SMILESCc1cc(C)cc(N/C(N)=N/CC2CCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C19H30N4O2/c1-13-8-14(2)10-16(9-13)22-17(20)21-11-15-6-7-23(12-15)18(24)25-19(3,4)5/h8-10,15H,6-7,11-12H2,1-5H3,(H3,20,21,22)
InChIKeyAXTGIHAIBVPOGZ-UHFFFAOYSA-N
XLogP3.29
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.29
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 4-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111062993
tert-butyl 3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111082976
tert-butyl 4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063013
tert-butyl 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063019
tert-butyl 3-[[[amino-(cycloheptylamino)methylidene]amino]methyl]pyrrolidine-1-carboxylate
CID 110032342
tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111082956
tert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063031
1-(3,5-dimethylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065411
tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063045
tert-butyl 3-[[[amino(piperidin-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate
CID 110032358
tert-butyl 3-[[[amino(azepan-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 110032291
tert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111062979

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]pyrrolidine-1-carboxylate (CID 110032304) is tert-butyl 3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]pyrrolidine-1-carboxylate is Cc1cc(C)cc(N/C(N)=N/CC2CCN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is AXTGIHAIBVPOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-13-8-14(2)10-16(9-13)22-17(20)21-11-15-6-7-23(12-15)18(24)25-19(3,4)5/h8-10,15H,6-7,11-12H2,1-5H3,(H3,20,21,22).
What are the key properties of tert-butyl 3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 346.48 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 110032304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).