tert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

C19H31IN4O3 — CID 111062979

IUPACtert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CC1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C19H30N4O3.HI/c1-19(2,3)26-18(24)23-11-9-14(10-12-23)13-21-17(20)22-15-7-5-6-8-16(15)25-4;/h5-8,14H,9-13H2,1-4H3,(H3,20,21,22);1H
InChIKeyITYQZKYHVGELFP-UHFFFAOYSA-N
MW490.39 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111062979) has the molecular formula C19H31IN4O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is tert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111062979
Molecular FormulaC19H31IN4O3
Molecular Weight490.39 g/mol
Exact Mass490.14
IUPAC Nametert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CC1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C19H30N4O3.HI/c1-19(2,3)26-18(24)23-11-9-14(10-12-23)13-21-17(20)22-15-7-5-6-8-16(15)25-4;/h5-8,14H,9-13H2,1-4H3,(H3,20,21,22);1H
InChIKeyITYQZKYHVGELFP-UHFFFAOYSA-N
XLogP3.69
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide 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 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063019
tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063045
tert-butyl 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111721174
1-(2-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 75419855
tert-butyl 4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063013
tert-butyl 4-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111062993
tert-butyl 4-[[2-(carbamothioylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 169358975
tert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063031
tert-butyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 29206094
1-(2-methoxyphenyl)-2-(3-oxo-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111054622
tert-butyl 3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]pyrrolidine-1-carboxylate
CID 110032304
1-(2-amino-2-phenylpropanoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 120589254

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111062979) is tert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is COc1ccccc1N/C(N)=N/CC1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is ITYQZKYHVGELFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.HI/c1-19(2,3)26-18(24)23-11-9-14(10-12-23)13-21-17(20)22-15-7-5-6-8-16(15)25-4;/h5-8,14H,9-13H2,1-4H3,(H3,20,21,22);1H.
What are the key properties of tert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111062979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).