tert-butyl N-[1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

C22H36N6O3 — CID 111729807

IUPACtert-butyl N-[1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NCc1ccc(NC(=O)NC(C)C)cc1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H36N6O3/c1-15(2)25-20(29)26-17-9-7-16(8-10-17)13-24-19(23-6)28-12-11-18(14-28)27-21(30)31-22(3,4)5/h7-10,15,18H,11-14H2,1-6H3,(H,23,24)(H,27,30)(H2,25,26,29)
InChIKeyFCKIHLOWZKUKNG-UHFFFAOYSA-N
MW432.57 g/mol
LogP2.89
Rot. Bonds5

About tert-butyl N-[1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111729807) has the molecular formula C22H36N6O3 and a molecular weight of 432.57 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111729807
Molecular FormulaC22H36N6O3
Molecular Weight432.57 g/mol
Exact Mass432.28
IUPAC Nametert-butyl N-[1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NCc1ccc(NC(=O)NC(C)C)cc1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H36N6O3/c1-15(2)25-20(29)26-17-9-7-16(8-10-17)13-24-19(23-6)28-12-11-18(14-28)27-21(30)31-22(3,4)5/h7-10,15,18H,11-14H2,1-6H3,(H,23,24)(H,27,30)(H2,25,26,29)
InChIKeyFCKIHLOWZKUKNG-UHFFFAOYSA-N
XLogP2.89
TPSA107.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111978224
tert-butyl N-[1-[N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730602
tert-butyl N-[1-[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730063
tert-butyl N-[1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730899
1-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 109444190
tert-butyl N-[1-[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729316
tert-butyl N-[1-[N'-methyl-N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729803
ethyl 1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156247
1-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111741822
tert-butyl N-[1-[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730646
methyl N-[4-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]carbamate
CID 111734631
tert-butyl N-[1-[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729914

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111729807) is tert-butyl N-[1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is C/N=C(/NCc1ccc(NC(=O)NC(C)C)cc1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is FCKIHLOWZKUKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O3/c1-15(2)25-20(29)26-17-9-7-16(8-10-17)13-24-19(23-6)28-12-11-18(14-28)27-21(30)31-22(3,4)5/h7-10,15,18H,11-14H2,1-6H3,(H,23,24)(H,27,30)(H2,25,26,29).
What are the key properties of tert-butyl N-[1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 432.57 g/mol, XLogP of 2.89, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111729807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).