tert-butyl N-[1-[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate

C20H39N5O3 — CID 111730587

IUPACtert-butyl N-[1-[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(\NCCCN1CC(C)OC(C)C1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H39N5O3/c1-15-12-24(13-16(2)27-15)10-7-9-22-18(21-6)25-11-8-17(14-25)23-19(26)28-20(3,4)5/h15-17H,7-14H2,1-6H3,(H,21,22)(H,23,26)
InChIKeyKTIYKOHTQBSARX-UHFFFAOYSA-N
MW397.56 g/mol
LogP1.66
Rot. Bonds5

About tert-butyl N-[1-[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111730587) has the molecular formula C20H39N5O3 and a molecular weight of 397.56 g/mol. Its IUPAC name is tert-butyl N-[1-[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111730587
Molecular FormulaC20H39N5O3
Molecular Weight397.56 g/mol
Exact Mass397.31
IUPAC Nametert-butyl N-[1-[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(\NCCCN1CC(C)OC(C)C1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H39N5O3/c1-15-12-24(13-16(2)27-15)10-7-9-22-18(21-6)25-11-8-17(14-25)23-19(26)28-20(3,4)5/h15-17H,7-14H2,1-6H3,(H,21,22)(H,23,26)
InChIKeyKTIYKOHTQBSARX-UHFFFAOYSA-N
XLogP1.66
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 51.66
H-Bond Donors ≤ 52
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'}

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Related Compounds

tert-butyl N-[1-[N'-methyl-N-(4-morpholin-4-ylbutyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730905
tert-butyl N-[1-[N-(2-ethylsulfonylethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730849
tert-butyl N-[1-[N-(5-methoxypentyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729579
tert-butyl N-[1-[N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730353
tert-butyl N-[1-(N'-methyl-N-prop-2-enylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729098
tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate
CID 111730097
ethyl 7-[[N-methyl-C-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]carbonimidoyl]amino]heptanoate
CID 111729471
tert-butyl N-[1-[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730335
tert-butyl N-[1-[N'-methyl-N-[2-(oxolan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729465
tert-butyl N-[1-[N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729253
tert-butyl N-[1-[N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730102
tert-butyl N-[1-[N-ethyl-N'-[4-(4-methylpiperidin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729409

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111730587) is tert-butyl N-[1-[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate is C/N=C(\NCCCN1CC(C)OC(C)C1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is KTIYKOHTQBSARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O3/c1-15-12-24(13-16(2)27-15)10-7-9-22-18(21-6)25-11-8-17(14-25)23-19(26)28-20(3,4)5/h15-17H,7-14H2,1-6H3,(H,21,22)(H,23,26).
What are the key properties of tert-butyl N-[1-[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 397.56 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111730587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).