tert-butyl 3-[[[(3-ethoxycarbonylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

C22H41IN4O4 — CID 110993252

IUPACtert-butyl 3-[[[(3-ethoxycarbonylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1CCCN(C(=O)OC(C)(C)C)C1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C22H40N4O4.HI/c1-6-23-20(25-12-9-11-18(16-25)19(27)29-7-2)24-14-17-10-8-13-26(15-17)21(28)30-22(3,4)5;/h17-18H,6-16H2,1-5H3,(H,23,24);1H
InChIKeyVKIVCCAXSKPZAS-UHFFFAOYSA-N
MW552.50 g/mol
LogP3.49
Rot. Bonds5

About tert-butyl 3-[[[(3-ethoxycarbonylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 3-[[[(3-ethoxycarbonylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 110993252) has the molecular formula C22H41IN4O4 and a molecular weight of 552.50 g/mol. Its IUPAC name is tert-butyl 3-[[[(3-ethoxycarbonylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[[(3-ethoxycarbonylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID110993252
Molecular FormulaC22H41IN4O4
Molecular Weight552.50 g/mol
Exact Mass552.22
IUPAC Nametert-butyl 3-[[[(3-ethoxycarbonylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1CCCN(C(=O)OC(C)(C)C)C1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C22H40N4O4.HI/c1-6-23-20(25-12-9-11-18(16-25)19(27)29-7-2)24-14-17-10-8-13-26(15-17)21(28)30-22(3,4)5;/h17-18H,6-16H2,1-5H3,(H,23,24);1H
InChIKeyVKIVCCAXSKPZAS-UHFFFAOYSA-N
XLogP3.49
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
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

ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994935
ethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994574
ethyl 1-[N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993708
ethyl 1-[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994924
tert-butyl 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111159544
ethyl 1-[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110994333
ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110037250
tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111082956
tert-butyl 3-[[[amino(azepan-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 110032291
ethyl 1-[N'-[3-(dimethylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994723
ethyl 1-[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994955
tert-butyl 3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 110939622

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[(3-ethoxycarbonylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[[(3-ethoxycarbonylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 110993252) is tert-butyl 3-[[[(3-ethoxycarbonylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[[(3-ethoxycarbonylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[[(3-ethoxycarbonylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CC1CCCN(C(=O)OC(C)(C)C)C1)N1CCCC(C(=O)OCC)C1.I.
What is the InChIKey of tert-butyl 3-[[[(3-ethoxycarbonylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is VKIVCCAXSKPZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O4.HI/c1-6-23-20(25-12-9-11-18(16-25)19(27)29-7-2)24-14-17-10-8-13-26(15-17)21(28)30-22(3,4)5;/h17-18H,6-16H2,1-5H3,(H,23,24);1H.
What are the key properties of tert-butyl 3-[[[(3-ethoxycarbonylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[[(3-ethoxycarbonylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 552.50 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[(3-ethoxycarbonylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110993252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).