tert-butyl N-[1-[N'-methyl-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

C23H34N6O3 — CID 111729535

IUPACtert-butyl N-[1-[N'-methyl-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCCc1noc(-c2cccc(CN/C(=N/C)N3CCC(NC(=O)OC(C)(C)C)C3)c2)n1
InChIInChI=1S/C23H34N6O3/c1-6-8-19-27-20(32-28-19)17-10-7-9-16(13-17)14-25-21(24-5)29-12-11-18(15-29)26-22(30)31-23(2,3)4/h7,9-10,13,18H,6,8,11-12,14-15H2,1-5H3,(H,24,25)(H,26,30)
InChIKeyPEAVSMWOFRRDKI-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.36
Rot. Bonds6

About tert-butyl N-[1-[N'-methyl-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N'-methyl-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111729535) has the molecular formula C23H34N6O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-methyl-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N'-methyl-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111729535
Molecular FormulaC23H34N6O3
Molecular Weight442.56 g/mol
Exact Mass442.27
IUPAC Nametert-butyl N-[1-[N'-methyl-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCCc1noc(-c2cccc(CN/C(=N/C)N3CCC(NC(=O)OC(C)(C)C)C3)c2)n1
InChIInChI=1S/C23H34N6O3/c1-6-8-19-27-20(32-28-19)17-10-7-9-16(13-17)14-25-21(24-5)29-12-11-18(15-29)26-22(30)31-23(2,3)4/h7,9-10,13,18H,6,8,11-12,14-15H2,1-5H3,(H,24,25)(H,26,30)
InChIKeyPEAVSMWOFRRDKI-UHFFFAOYSA-N
XLogP3.36
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
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'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730084
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
tert-butyl N-[1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729319
tert-butyl N-[1-[N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730054
tert-butyl N-[1-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111994140
tert-butyl N-[1-[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730646
tert-butyl N-[1-[N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729916
tert-butyl N-[1-[N-(1H-indol-2-ylmethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729863

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N'-methyl-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N'-methyl-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111729535) is tert-butyl N-[1-[N'-methyl-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N'-methyl-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N'-methyl-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is CCCc1noc(-c2cccc(CN/C(=N/C)N3CCC(NC(=O)OC(C)(C)C)C3)c2)n1.
What is the InChIKey of tert-butyl N-[1-[N'-methyl-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is PEAVSMWOFRRDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O3/c1-6-8-19-27-20(32-28-19)17-10-7-9-16(13-17)14-25-21(24-5)29-12-11-18(15-29)26-22(30)31-23(2,3)4/h7,9-10,13,18H,6,8,11-12,14-15H2,1-5H3,(H,24,25)(H,26,30).
What are the key properties of tert-butyl N-[1-[N'-methyl-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N'-methyl-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 442.56 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N'-methyl-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111729535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).