tert-butyl N-[1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

C21H34N4O4 — CID 111993341

IUPACtert-butyl N-[1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H34N4O4/c1-6-22-19(23-13-18(26)15-7-9-17(28-5)10-8-15)25-12-11-16(14-25)24-20(27)29-21(2,3)4/h7-10,16,18,26H,6,11-14H2,1-5H3,(H,22,23)(H,24,27)
InChIKeyJERFUMJSLCXSAX-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.29
Rot. Bonds6

About tert-butyl N-[1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111993341) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is tert-butyl N-[1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111993341
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Nametert-butyl N-[1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H34N4O4/c1-6-22-19(23-13-18(26)15-7-9-17(28-5)10-8-15)25-12-11-16(14-25)24-20(27)29-21(2,3)4/h7-10,16,18,26H,6,11-14H2,1-5H3,(H,22,23)(H,24,27)
InChIKeyJERFUMJSLCXSAX-UHFFFAOYSA-N
XLogP2.29
TPSA95.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.29
H-Bond Donors ≤ 53
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'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111993333
tert-butyl N-[1-[N-ethyl-N'-(2-methoxy-2-phenylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729335
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111144800
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144799
tert-butyl N-[1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111984699
tert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729721
tert-butyl N-[1-[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730263
tert-butyl N-[1-[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730895
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443099
ethyl 1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994437
tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730010
tert-butyl N-[1-[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730191

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111993341) is tert-butyl N-[1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is CCN/C(=N\CC(O)c1ccc(OC)cc1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is JERFUMJSLCXSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-6-22-19(23-13-18(26)15-7-9-17(28-5)10-8-15)25-12-11-16(14-25)24-20(27)29-21(2,3)4/h7-10,16,18,26H,6,11-14H2,1-5H3,(H,22,23)(H,24,27).
What are the key properties of tert-butyl N-[1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 406.53 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111993341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).