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

C23H36N4O3 — CID 111730221

IUPACtert-butyl N-[1-[N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CC1(c2ccccc2OC)CC1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H36N4O3/c1-6-24-20(27-14-11-17(15-27)26-21(28)30-22(2,3)4)25-16-23(12-13-23)18-9-7-8-10-19(18)29-5/h7-10,17H,6,11-16H2,1-5H3,(H,24,25)(H,26,28)
InChIKeyYUJOFFBSIBBCTK-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.29
Rot. Bonds6

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

tert-butyl N-[1-[N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111730221) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is tert-butyl N-[1-[N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111730221
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Nametert-butyl N-[1-[N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CC1(c2ccccc2OC)CC1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H36N4O3/c1-6-24-20(27-14-11-17(15-27)26-21(28)30-22(2,3)4)25-16-23(12-13-23)18-9-7-8-10-19(18)29-5/h7-10,17H,6,11-16H2,1-5H3,(H,24,25)(H,26,28)
InChIKeyYUJOFFBSIBBCTK-UHFFFAOYSA-N
XLogP3.29
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.29
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'}

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Related Compounds

tert-butyl N-[1-[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111994476
tert-butyl N-[1-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730990
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'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111731019
tert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729721
tert-butyl N-[1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730798
tert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730226
tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730010
tert-butyl N-[1-[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729412
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'-(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-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111730221) is tert-butyl N-[1-[N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is CCN/C(=N\CC1(c2ccccc2OC)CC1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is YUJOFFBSIBBCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-6-24-20(27-14-11-17(15-27)26-21(28)30-22(2,3)4)25-16-23(12-13-23)18-9-7-8-10-19(18)29-5/h7-10,17H,6,11-16H2,1-5H3,(H,24,25)(H,26,28).
What are the key properties of tert-butyl N-[1-[N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 416.57 g/mol, XLogP of 3.29, 6 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-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111730221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).