tert-butyl N-[2-[[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C15H32IN5O3 — CID 111884988

IUPACtert-butyl N-[2-[[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCC1CN(C)CCO1.I
InChIInChI=1S/C15H31N5O3.HI/c1-15(2,3)23-14(21)18-7-6-17-13(16-4)19-10-12-11-20(5)8-9-22-12;/h12H,6-11H2,1-5H3,(H,18,21)(H2,16,17,19);1H
InChIKeyZDAUXFOSGGDFJO-UHFFFAOYSA-N
MW457.36 g/mol
LogP0.62
Rot. Bonds5

About tert-butyl N-[2-[[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111884988) has the molecular formula C15H32IN5O3 and a molecular weight of 457.36 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111884988
Molecular FormulaC15H32IN5O3
Molecular Weight457.36 g/mol
Exact Mass457.15
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCC1CN(C)CCO1.I
InChIInChI=1S/C15H31N5O3.HI/c1-15(2,3)23-14(21)18-7-6-17-13(16-4)19-10-12-11-20(5)8-9-22-12;/h12H,6-11H2,1-5H3,(H,18,21)(H2,16,17,19);1H
InChIKeyZDAUXFOSGGDFJO-UHFFFAOYSA-N
XLogP0.62
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-(3-methoxypropyl)-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 110974815
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111970761
tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884169
tert-butyl N-[3-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111887503
tert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885212
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111134903
1-(2-ethylbutyl)-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111891427
(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholine-4-carboxylic acid
CID 68684608
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111417555
tert-butyl N-[3-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886361
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111230709
1-cyclopentyl-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 110991009

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111884988) is tert-butyl N-[2-[[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCNC(=O)OC(C)(C)C)NCC1CN(C)CCO1.I.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is ZDAUXFOSGGDFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N5O3.HI/c1-15(2,3)23-14(21)18-7-6-17-13(16-4)19-10-12-11-20(5)8-9-22-12;/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-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 457.36 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111884988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).