tert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate

C20H31N5O3 — CID 111729721

IUPACtert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CC(=O)Nc1ccccc1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H31N5O3/c1-5-21-18(22-13-17(26)23-15-9-7-6-8-10-15)25-12-11-16(14-25)24-19(27)28-20(2,3)4/h6-10,16H,5,11-14H2,1-4H3,(H,21,22)(H,23,26)(H,24,27)
InChIKeyQKEPCWOWPJBOOG-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.19
Rot. Bonds5

About tert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111729721) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111729721
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Nametert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CC(=O)Nc1ccccc1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H31N5O3/c1-5-21-18(22-13-17(26)23-15-9-7-6-8-10-15)25-12-11-16(14-25)24-19(27)28-20(2,3)4/h6-10,16H,5,11-14H2,1-4H3,(H,21,22)(H,23,26)(H,24,27)
InChIKeyQKEPCWOWPJBOOG-UHFFFAOYSA-N
XLogP2.19
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.19
H-Bond Donors ≤ 53
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-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729718
tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730010
tert-butyl N-[1-[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730063
tert-butyl N-[1-[N-ethyl-N'-(2-methoxy-2-phenylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729335
tert-butyl N-[1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamate
CID 110874414
tert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730226
tert-butyl N-[1-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730183
tert-butyl N-[1-[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111728964
tert-butyl N-[1-[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730192
tert-butyl N-[1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111984699
tert-butyl N-[1-[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729949
tert-butyl N-[1-[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729108

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111729721) is tert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate is CCN/C(=N\CC(=O)Nc1ccccc1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is QKEPCWOWPJBOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-5-21-18(22-13-17(26)23-15-9-7-6-8-10-15)25-12-11-16(14-25)24-19(27)28-20(2,3)4/h6-10,16H,5,11-14H2,1-4H3,(H,21,22)(H,23,26)(H,24,27).
What are the key properties of tert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 389.50 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111729721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).