tert-butyl 3-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

C21H42IN5O3 — CID 111314831

IUPACtert-butyl 3-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(/NCC1CCCN(C(=O)OC(C)(C)C)C1)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C21H41N5O3.HI/c1-20(2,3)29-19(27)25-9-7-8-17(15-25)14-23-18(22-6)24-16-21(4,5)26-10-12-28-13-11-26;/h17H,7-16H2,1-6H3,(H2,22,23,24);1H
InChIKeyAFROYEJATJTRIA-UHFFFAOYSA-N
MW539.50 g/mol
LogP2.53
Rot. Bonds5

About tert-butyl 3-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 3-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111314831) has the molecular formula C21H42IN5O3 and a molecular weight of 539.50 g/mol. Its IUPAC name is tert-butyl 3-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111314831
Molecular FormulaC21H42IN5O3
Molecular Weight539.50 g/mol
Exact Mass539.23
IUPAC Nametert-butyl 3-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(/NCC1CCCN(C(=O)OC(C)(C)C)C1)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C21H41N5O3.HI/c1-20(2,3)29-19(27)25-9-7-8-17(15-25)14-23-18(22-6)24-16-21(4,5)26-10-12-28-13-11-26;/h17H,7-16H2,1-6H3,(H2,22,23,24);1H
InChIKeyAFROYEJATJTRIA-UHFFFAOYSA-N
XLogP2.53
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.50
LogP ≤ 52.53
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 3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111931949
tert-butyl 3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate
CID 111227263
tert-butyl 3-[[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111887554
tert-butyl 3-[[[N'-methyl-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109466127
tert-butyl 3-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111728292
2-methyl-1-[(4-methylcyclohexyl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313640
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111315389
tert-butyl 3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 110029350
tert-butyl 3-[[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111658132
tert-butyl 3-[[N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466233
1-(cyclopropylmethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320147
tert-butyl 3-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 111799699

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111314831) is tert-butyl 3-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is C/N=C(/NCC1CCCN(C(=O)OC(C)(C)C)C1)NCC(C)(C)N1CCOCC1.I.
What is the InChIKey of tert-butyl 3-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is AFROYEJATJTRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O3.HI/c1-20(2,3)29-19(27)25-9-7-8-17(15-25)14-23-18(22-6)24-16-21(4,5)26-10-12-28-13-11-26;/h17H,7-16H2,1-6H3,(H2,22,23,24);1H.
What are the key properties of tert-butyl 3-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 539.50 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111314831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).