tert-butyl N-[1-[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate

C22H36N4O3 — CID 111730895

IUPACtert-butyl N-[1-[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NCC(C)(C)c1ccc(OC)cc1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H36N4O3/c1-21(2,3)29-20(27)25-17-12-13-26(14-17)19(23-6)24-15-22(4,5)16-8-10-18(28-7)11-9-16/h8-11,17H,12-15H2,1-7H3,(H,23,24)(H,25,27)
InChIKeySSUIQDBSPUPQJL-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.15
Rot. Bonds5

About tert-butyl N-[1-[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111730895) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is tert-butyl N-[1-[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111730895
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Nametert-butyl N-[1-[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NCC(C)(C)c1ccc(OC)cc1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H36N4O3/c1-21(2,3)29-20(27)25-17-12-13-26(14-17)19(23-6)24-15-22(4,5)16-8-10-18(28-7)11-9-16/h8-11,17H,12-15H2,1-7H3,(H,23,24)(H,25,27)
InChIKeySSUIQDBSPUPQJL-UHFFFAOYSA-N
XLogP3.15
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729214
tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate
CID 111730097
tert-butyl N-[1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111978224
tert-butyl N-[1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111993341
tert-butyl N-[1-[N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730624
tert-butyl N-[1-[N-(2-ethylsulfonylethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730849
tert-butyl N-[1-[N-(2-methoxy-2-phenylethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729129
tert-butyl N-[1-[N-(1H-indol-2-ylmethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729863
tert-butyl N-[1-(N'-methyl-N-prop-2-enylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729098
tert-butyl N-[1-[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730063
4-ethoxy-N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111959266
tert-butyl N-[1-[N-[2-(2,6-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730149

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111730895) is tert-butyl N-[1-[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate is C/N=C(/NCC(C)(C)c1ccc(OC)cc1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is SSUIQDBSPUPQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-21(2,3)29-20(27)25-17-12-13-26(14-17)19(23-6)24-15-22(4,5)16-8-10-18(28-7)11-9-16/h8-11,17H,12-15H2,1-7H3,(H,23,24)(H,25,27).
What are the key properties of tert-butyl N-[1-[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 404.56 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111730895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).