tert-butyl 4-[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C20H40IN5O3 — CID 111038936

IUPACtert-butyl 4-[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC1CN(C(C)(C)C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)CC(C)O1.I
InChIInChI=1S/C20H39N5O3.HI/c1-15-12-25(13-16(2)27-15)20(6,7)14-22-17(21)23-8-10-24(11-9-23)18(26)28-19(3,4)5;/h15-16H,8-14H2,1-7H3,(H2,21,22);1H
InChIKeyKYIKCMLPEMPLCH-UHFFFAOYSA-N
MW525.48 g/mol
LogP2.36
Rot. Bonds3

About tert-butyl 4-[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111038936) has the molecular formula C20H40IN5O3 and a molecular weight of 525.48 g/mol. Its IUPAC name is tert-butyl 4-[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111038936
Molecular FormulaC20H40IN5O3
Molecular Weight525.48 g/mol
Exact Mass525.22
IUPAC Nametert-butyl 4-[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC1CN(C(C)(C)C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)CC(C)O1.I
InChIInChI=1S/C20H39N5O3.HI/c1-15-12-25(13-16(2)27-15)20(6,7)14-22-17(21)23-8-10-24(11-9-23)18(26)28-19(3,4)5;/h15-16H,8-14H2,1-7H3,(H2,21,22);1H
InChIKeyKYIKCMLPEMPLCH-UHFFFAOYSA-N
XLogP2.36
TPSA83.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.48
LogP ≤ 52.36
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

tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate
CID 111089089
ethyl 4-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111038926
tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803385
tert-butyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111034693
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111063437
tert-butyl 4-[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111070477
tert-butyl (2R,6R)-2-carbamoyl-6-methylmorpholine-4-carboxylate
CID 177184014
tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110032681
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111068240
tert-butyl 4-[N'-[2-cyclopropyl-2-(dimethylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111073285
tert-butyl 4-[N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111055140
tert-butyl 4-[N'-[(2-tert-butyloxan-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111816141

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111038936) is tert-butyl 4-[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CC1CN(C(C)(C)C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)CC(C)O1.I.
What is the InChIKey of tert-butyl 4-[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is KYIKCMLPEMPLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O3.HI/c1-15-12-25(13-16(2)27-15)20(6,7)14-22-17(21)23-8-10-24(11-9-23)18(26)28-19(3,4)5;/h15-16H,8-14H2,1-7H3,(H2,21,22);1H.
What are the key properties of tert-butyl 4-[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 525.48 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111038936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).