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

C20H33IN4O4 — CID 111063019

IUPACtert-butyl 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2CCN(C(=O)OC(C)(C)C)CC2)cc1OC.I
InChIInChI=1S/C20H32N4O4.HI/c1-20(2,3)28-19(25)24-10-8-14(9-11-24)13-22-18(21)23-15-6-7-16(26-4)17(12-15)27-5;/h6-7,12,14H,8-11,13H2,1-5H3,(H3,21,22,23);1H
InChIKeyYRHLQOZXZGHDBD-UHFFFAOYSA-N
MW520.41 g/mol
LogP3.70
Rot. Bonds5

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

tert-butyl 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111063019) has the molecular formula C20H33IN4O4 and a molecular weight of 520.41 g/mol. Its IUPAC name is tert-butyl 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111063019
Molecular FormulaC20H33IN4O4
Molecular Weight520.41 g/mol
Exact Mass520.15
IUPAC Nametert-butyl 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2CCN(C(=O)OC(C)(C)C)CC2)cc1OC.I
InChIInChI=1S/C20H32N4O4.HI/c1-20(2,3)28-19(25)24-10-8-14(9-11-24)13-22-18(21)23-15-6-7-16(26-4)17(12-15)27-5;/h6-7,12,14H,8-11,13H2,1-5H3,(H3,21,22,23);1H
InChIKeyYRHLQOZXZGHDBD-UHFFFAOYSA-N
XLogP3.70
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.41
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063045
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-(3,5-dimethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111062993
tert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063031
2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075392
tert-butyl 3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]pyrrolidine-1-carboxylate
CID 110032304
tert-butyl 4-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111215158
tert-butyl 4-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111215159
tert-butyl 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111721174
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111805773
tert-butyl 3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111082976

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111063019) is tert-butyl 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is COc1ccc(N/C(N)=N/CC2CCN(C(=O)OC(C)(C)C)CC2)cc1OC.I.
What is the InChIKey of tert-butyl 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is YRHLQOZXZGHDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4.HI/c1-20(2,3)28-19(25)24-10-8-14(9-11-24)13-22-18(21)23-15-6-7-16(26-4)17(12-15)27-5;/h6-7,12,14H,8-11,13H2,1-5H3,(H3,21,22,23);1H.
What are the key properties of tert-butyl 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 520.41 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111063019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).