tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

C19H30ClIN4O3 — CID 111063045

IUPACtert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2CCN(C(=O)OC(C)(C)C)CC2)cc1Cl.I
InChIInChI=1S/C19H29ClN4O3.HI/c1-19(2,3)27-18(25)24-9-7-13(8-10-24)12-22-17(21)23-14-5-6-16(26-4)15(20)11-14;/h5-6,11,13H,7-10,12H2,1-4H3,(H3,21,22,23);1H
InChIKeyVKQRVINABXRLRG-UHFFFAOYSA-N
MW524.83 g/mol
LogP4.34
Rot. Bonds4

About tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111063045) has the molecular formula C19H30ClIN4O3 and a molecular weight of 524.83 g/mol. Its IUPAC name is tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111063045
Molecular FormulaC19H30ClIN4O3
Molecular Weight524.83 g/mol
Exact Mass524.11
IUPAC Nametert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2CCN(C(=O)OC(C)(C)C)CC2)cc1Cl.I
InChIInChI=1S/C19H29ClN4O3.HI/c1-19(2,3)27-18(25)24-9-7-13(8-10-24)12-22-17(21)23-14-5-6-16(26-4)15(20)11-14;/h5-6,11,13H,7-10,12H2,1-4H3,(H3,21,22,23);1H
InChIKeyVKQRVINABXRLRG-UHFFFAOYSA-N
XLogP4.34
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.83
LogP ≤ 54.34
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'}

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Related Compounds

tert-butyl 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063019
tert-butyl 4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063013
tert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111062979
tert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063031
tert-butyl 4-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111062993
1-(3-chloro-4-methoxyphenyl)-2-(cyclobutylmethyl)guanidine
CID 119118884
1-(3-chloro-4-methoxyphenyl)-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110018388
tert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide
CID 111804941
1-(3-chloro-4-methoxyphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111086374
tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11934895
tert-butyl 3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]pyrrolidine-1-carboxylate
CID 110032304
1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
CID 119147887

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111063045) is tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is COc1ccc(N/C(N)=N/CC2CCN(C(=O)OC(C)(C)C)CC2)cc1Cl.I.
What is the InChIKey of tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is VKQRVINABXRLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O3.HI/c1-19(2,3)27-18(25)24-9-7-13(8-10-24)12-22-17(21)23-14-5-6-16(26-4)15(20)11-14;/h5-6,11,13H,7-10,12H2,1-4H3,(H3,21,22,23);1H.
What are the key properties of tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 524.83 g/mol, XLogP of 4.34, 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-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111063045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).