tert-butyl 3-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

C21H40IN5O3 — CID 111728292

IUPACtert-butyl 3-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(/NCC1CCCN(C(=O)OC(C)(C)C)C1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C21H39N5O3.HI/c1-21(2,3)29-20(27)26-8-5-6-17(15-26)14-23-19(22-4)25-9-7-18(16-25)24-10-12-28-13-11-24;/h17-18H,5-16H2,1-4H3,(H,22,23);1H
InChIKeySJXCOPWHHSGENY-UHFFFAOYSA-N
MW537.49 g/mol
LogP2.23
Rot. Bonds3

About tert-butyl 3-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 3-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111728292) has the molecular formula C21H40IN5O3 and a molecular weight of 537.49 g/mol. Its IUPAC name is tert-butyl 3-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111728292
Molecular FormulaC21H40IN5O3
Molecular Weight537.49 g/mol
Exact Mass537.22
IUPAC Nametert-butyl 3-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(/NCC1CCCN(C(=O)OC(C)(C)C)C1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C21H39N5O3.HI/c1-21(2,3)29-20(27)26-8-5-6-17(15-26)14-23-19(22-4)25-9-7-18(16-25)24-10-12-28-13-11-24;/h17-18H,5-16H2,1-4H3,(H,22,23);1H
InChIKeySJXCOPWHHSGENY-UHFFFAOYSA-N
XLogP2.23
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 52.23
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

N-(cyclooctylmethyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728150
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CID 111931949
N'-methyl-3-morpholin-4-yl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
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tert-butyl 3-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111314831
2,2-dimethyl-N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]propanamide;hydroiodide
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N'-methyl-3-morpholin-4-yl-N-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142608
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 N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109394832
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
N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728226
tert-butyl 3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111728292) is tert-butyl 3-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is C/N=C(/NCC1CCCN(C(=O)OC(C)(C)C)C1)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of tert-butyl 3-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is SJXCOPWHHSGENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O3.HI/c1-21(2,3)29-20(27)26-8-5-6-17(15-26)14-23-19(22-4)25-9-7-18(16-25)24-10-12-28-13-11-24;/h17-18H,5-16H2,1-4H3,(H,22,23);1H.
What are the key properties of tert-butyl 3-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111728292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).