tert-butyl N-[1-[N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate

C17H35N5O3 — CID 111729253

IUPACtert-butyl N-[1-[N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(\NCCN(C)CCOC)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H35N5O3/c1-17(2,3)25-16(23)20-14-7-9-22(13-14)15(18-4)19-8-10-21(5)11-12-24-6/h14H,7-13H2,1-6H3,(H,18,19)(H,20,23)
InChIKeyVBZJNNMTNUGDGS-UHFFFAOYSA-N
MW357.50 g/mol
LogP0.74
Rot. Bonds7

About tert-butyl N-[1-[N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111729253) has the molecular formula C17H35N5O3 and a molecular weight of 357.50 g/mol. Its IUPAC name is tert-butyl N-[1-[N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111729253
Molecular FormulaC17H35N5O3
Molecular Weight357.50 g/mol
Exact Mass357.27
IUPAC Nametert-butyl N-[1-[N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(\NCCN(C)CCOC)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H35N5O3/c1-17(2,3)25-16(23)20-14-7-9-22(13-14)15(18-4)19-8-10-21(5)11-12-24-6/h14H,7-13H2,1-6H3,(H,18,19)(H,20,23)
InChIKeyVBZJNNMTNUGDGS-UHFFFAOYSA-N
XLogP0.74
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 50.74
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'}

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Related Compounds

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-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729713
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-(2-ethylsulfonylethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730849
tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate
CID 111730097
tert-butyl N-[1-(N'-methyl-N-prop-2-enylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729098
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-[2-(oxolan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729465
tert-butyl N-[1-[N'-methyl-N-(4-morpholin-4-ylbutyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730905
tert-butyl N-[1-[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729214
tert-butyl N-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamate
CID 65142937

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111729253) is tert-butyl N-[1-[N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate is C/N=C(\NCCN(C)CCOC)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is VBZJNNMTNUGDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O3/c1-17(2,3)25-16(23)20-14-7-9-22(13-14)15(18-4)19-8-10-21(5)11-12-24-6/h14H,7-13H2,1-6H3,(H,18,19)(H,20,23).
What are the key properties of tert-butyl N-[1-[N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 357.50 g/mol, XLogP of 0.74, 7 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-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111729253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).