tert-butyl N-[1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate

C22H35N5O4 — CID 111729319

IUPACtert-butyl N-[1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NCc1cccc(OCC(=O)N(C)C)c1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H35N5O4/c1-22(2,3)31-21(29)25-17-10-11-27(14-17)20(23-4)24-13-16-8-7-9-18(12-16)30-15-19(28)26(5)6/h7-9,12,17H,10-11,13-15H2,1-6H3,(H,23,24)(H,25,29)
InChIKeyUMUCBXGGPDNPGS-UHFFFAOYSA-N
MW433.55 g/mol
LogP1.83
Rot. Bonds6

About tert-butyl N-[1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111729319) has the molecular formula C22H35N5O4 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl N-[1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111729319
Molecular FormulaC22H35N5O4
Molecular Weight433.55 g/mol
Exact Mass433.27
IUPAC Nametert-butyl N-[1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NCc1cccc(OCC(=O)N(C)C)c1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H35N5O4/c1-22(2,3)31-21(29)25-17-10-11-27(14-17)20(23-4)24-13-16-8-7-9-18(12-16)30-15-19(28)26(5)6/h7-9,12,17H,10-11,13-15H2,1-6H3,(H,23,24)(H,25,29)
InChIKeyUMUCBXGGPDNPGS-UHFFFAOYSA-N
XLogP1.83
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 51.83
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'-methyl-N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729803
2-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111724717
tert-butyl N-[1-[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730084
2-[3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111731295
tert-butyl N-[1-[N'-methyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730045
tert-butyl N-[1-[N'-methyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730044
tert-butyl N-[1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111978224
tert-butyl N-[1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730899
ethyl 1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155307
tert-butyl N-[1-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111994132
ethyl 4-[[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328920
2-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111738498

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111729319) is tert-butyl N-[1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate is C/N=C(/NCc1cccc(OCC(=O)N(C)C)c1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is UMUCBXGGPDNPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O4/c1-22(2,3)31-21(29)25-17-10-11-27(14-17)20(23-4)24-13-16-8-7-9-18(12-16)30-15-19(28)26(5)6/h7-9,12,17H,10-11,13-15H2,1-6H3,(H,23,24)(H,25,29).
What are the key properties of tert-butyl N-[1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 433.55 g/mol, XLogP of 1.83, 6 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-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111729319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).