tert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C15H32IN5O2 — CID 111885212

IUPACtert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCC1CCCN1C.I
InChIInChI=1S/C15H31N5O2.HI/c1-15(2,3)22-14(21)18-9-8-17-13(16-4)19-11-12-7-6-10-20(12)5;/h12H,6-11H2,1-5H3,(H,18,21)(H2,16,17,19);1H
InChIKeyGYCOWKKWBISPJW-UHFFFAOYSA-N
MW441.36 g/mol
LogP1.39
Rot. Bonds5

About tert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111885212) has the molecular formula C15H32IN5O2 and a molecular weight of 441.36 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111885212
Molecular FormulaC15H32IN5O2
Molecular Weight441.36 g/mol
Exact Mass441.16
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCC1CCCN1C.I
InChIInChI=1S/C15H31N5O2.HI/c1-15(2,3)22-14(21)18-9-8-17-13(16-4)19-11-12-7-6-10-20(12)5;/h12H,6-11H2,1-5H3,(H,18,21)(H2,16,17,19);1H
InChIKeyGYCOWKKWBISPJW-UHFFFAOYSA-N
XLogP1.39
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 62196160
tert-butyl N-[3-[[N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887489
tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884169
tert-butyl N-[2-[[N'-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885562
N-tert-butyl-2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111384659
1-hexyl-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111160929
tert-butyl N-[2-[[N'-methyl-N-[(3-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884497
tert-butyl N-[3-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111887503
tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886138
tert-butyl N-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111370006
tert-butyl N-[2-[[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884988
tert-butyl 3-[[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111887554

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111885212) is tert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCNC(=O)OC(C)(C)C)NCC1CCCN1C.I.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is GYCOWKKWBISPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N5O2.HI/c1-15(2,3)22-14(21)18-9-8-17-13(16-4)19-11-12-7-6-10-20(12)5;/h12H,6-11H2,1-5H3,(H,18,21)(H2,16,17,19);1H.
What are the key properties of tert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 441.36 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111885212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).