tert-butyl 4-[[[amino-[(1-ethoxycarbonylpiperidin-4-yl)amino]methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide

C21H40IN5O4 — CID 110032117

IUPACtert-butyl 4-[[[amino-[(1-ethoxycarbonylpiperidin-4-yl)amino]methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC2(C)CCN(C(=O)OC(C)(C)C)CC2)CC1.I
InChIInChI=1S/C21H39N5O4.HI/c1-6-29-18(27)25-11-7-16(8-12-25)24-17(22)23-15-21(5)9-13-26(14-10-21)19(28)30-20(2,3)4;/h16H,6-15H2,1-5H3,(H3,22,23,24);1H
InChIKeyHJPDULJFEMJZRX-UHFFFAOYSA-N
MW553.49 g/mol
LogP3.17
Rot. Bonds4

About tert-butyl 4-[[[amino-[(1-ethoxycarbonylpiperidin-4-yl)amino]methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide

tert-butyl 4-[[[amino-[(1-ethoxycarbonylpiperidin-4-yl)amino]methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide (PubChem CID 110032117) has the molecular formula C21H40IN5O4 and a molecular weight of 553.49 g/mol. Its IUPAC name is tert-butyl 4-[[[amino-[(1-ethoxycarbonylpiperidin-4-yl)amino]methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[[[amino-[(1-ethoxycarbonylpiperidin-4-yl)amino]methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide
PubChem CID110032117
Molecular FormulaC21H40IN5O4
Molecular Weight553.49 g/mol
Exact Mass553.21
IUPAC Nametert-butyl 4-[[[amino-[(1-ethoxycarbonylpiperidin-4-yl)amino]methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC2(C)CCN(C(=O)OC(C)(C)C)CC2)CC1.I
InChIInChI=1S/C21H39N5O4.HI/c1-6-29-18(27)25-11-7-16(8-12-25)24-17(22)23-15-21(5)9-13-26(14-10-21)19(28)30-20(2,3)4;/h16H,6-15H2,1-5H3,(H3,22,23,24);1H
InChIKeyHJPDULJFEMJZRX-UHFFFAOYSA-N
XLogP3.17
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.49
LogP ≤ 53.17
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'}

Analyze tert-butyl 4-[[[amino-[(1-ethoxycarbonylpiperidin-4-yl)amino]methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

ethyl 4-[[N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044619
ethyl 4-[[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111044718
ethyl 4-[[N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111722177
tert-butyl 4-[[[amino(azepan-1-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide
CID 110032115
ethyl 4-[[N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111821073
ethyl 4-[[N'-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111
ethyl 4-[[N-ethyl-N'-[(1-methylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111765903
ethyl 4-[[N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111085432
ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025635
ethyl 4-[[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111045475
ethyl 4-[[N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111062597
tert-butyl 4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate
CID 110032114

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[amino-[(1-ethoxycarbonylpiperidin-4-yl)amino]methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[[[amino-[(1-ethoxycarbonylpiperidin-4-yl)amino]methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide (CID 110032117) is tert-butyl 4-[[[amino-[(1-ethoxycarbonylpiperidin-4-yl)amino]methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[[[amino-[(1-ethoxycarbonylpiperidin-4-yl)amino]methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[[[amino-[(1-ethoxycarbonylpiperidin-4-yl)amino]methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/CC2(C)CCN(C(=O)OC(C)(C)C)CC2)CC1.I.
What is the InChIKey of tert-butyl 4-[[[amino-[(1-ethoxycarbonylpiperidin-4-yl)amino]methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide?
The InChIKey is HJPDULJFEMJZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O4.HI/c1-6-29-18(27)25-11-7-16(8-12-25)24-17(22)23-15-21(5)9-13-26(14-10-21)19(28)30-20(2,3)4;/h16H,6-15H2,1-5H3,(H3,22,23,24);1H.
What are the key properties of tert-butyl 4-[[[amino-[(1-ethoxycarbonylpiperidin-4-yl)amino]methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide?
tert-butyl 4-[[[amino-[(1-ethoxycarbonylpiperidin-4-yl)amino]methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide has a molecular weight of 553.49 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[amino-[(1-ethoxycarbonylpiperidin-4-yl)amino]methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110032117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).