tert-butyl N-[1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate

C22H36N4O5 — CID 111993333

IUPACtert-butyl N-[1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H36N4O5/c1-7-23-20(26-9-8-16(14-26)25-21(28)31-22(2,3)4)24-13-19(27)15-10-17(29-5)12-18(11-15)30-6/h10-12,16,19,27H,7-9,13-14H2,1-6H3,(H,23,24)(H,25,28)
InChIKeyCUTHBSDFPYPVQQ-UHFFFAOYSA-N
MW436.55 g/mol
LogP2.30
Rot. Bonds7

About tert-butyl N-[1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111993333) has the molecular formula C22H36N4O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111993333
Molecular FormulaC22H36N4O5
Molecular Weight436.55 g/mol
Exact Mass436.27
IUPAC Nametert-butyl N-[1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H36N4O5/c1-7-23-20(26-9-8-16(14-26)25-21(28)31-22(2,3)4)24-13-19(27)15-10-17(29-5)12-18(11-15)30-6/h10-12,16,19,27H,7-9,13-14H2,1-6H3,(H,23,24)(H,25,28)
InChIKeyCUTHBSDFPYPVQQ-UHFFFAOYSA-N
XLogP2.30
TPSA104.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.30
H-Bond Donors ≤ 53
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-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111993341
tert-butyl N-[1-[N-ethyl-N'-(2-methoxy-2-phenylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729335
tert-butyl N-[1-[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730263
ethyl 1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111979793
N-cyclopropyl-2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]acetamide
CID 111982239
tert-butyl N-[1-[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730191
tert-butyl N-[1-[N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730529
tert-butyl N-[1-[N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111731019
tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729672
methyl 4-[[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111992576
tert-butyl N-[1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111984699
tert-butyl N-[1-[N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730473

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111993333) is tert-butyl N-[1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate is CCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is CUTHBSDFPYPVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O5/c1-7-23-20(26-9-8-16(14-26)25-21(28)31-22(2,3)4)24-13-19(27)15-10-17(29-5)12-18(11-15)30-6/h10-12,16,19,27H,7-9,13-14H2,1-6H3,(H,23,24)(H,25,28).
What are the key properties of tert-butyl N-[1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 436.55 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111993333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).