tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate

C21H34N4O3 — CID 111732085

IUPACtert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate
SMILESC/N=C(\NCCN(C)C(=O)OC(C)(C)C)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C21H34N4O3/c1-21(2,3)28-20(26)24(5)14-12-23-19(22-4)25-13-11-17(15-25)16-7-9-18(27-6)10-8-16/h7-10,17H,11-15H2,1-6H3,(H,22,23)
InChIKeyFTZDFIHKGWBKAA-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.93
Rot. Bonds5

About tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 111732085) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate
PubChem CID111732085
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Nametert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate
SMILESC/N=C(\NCCN(C)C(=O)OC(C)(C)C)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C21H34N4O3/c1-21(2,3)28-20(26)24(5)14-12-23-19(22-4)25-13-11-17(15-25)16-7-9-18(27-6)10-8-16/h7-10,17H,11-15H2,1-6H3,(H,22,23)
InChIKeyFTZDFIHKGWBKAA-UHFFFAOYSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
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-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111732084
3-(4-methoxyphenyl)-N'-methyl-N-propylpyrrolidine-1-carboximidamide
CID 111731071
methyl 5-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 111732242
N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731410
3-(4-methoxyphenyl)-N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]pyrrolidine-1-carboximidamide
CID 111731433
3-(4-methoxyphenyl)-N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142828
N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111731951
N-(5-methoxypentyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731444
2-chloro-N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111731420
3-(4-methoxyphenyl)-N'-methyl-N-[2-(oxolan-2-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111731377
tert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide
CID 111723154
2-[3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111731295

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate (CID 111732085) is tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate is C/N=C(\NCCN(C)C(=O)OC(C)(C)C)N1CCC(c2ccc(OC)cc2)C1.
What is the InChIKey of tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is FTZDFIHKGWBKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-21(2,3)28-20(26)24(5)14-12-23-19(22-4)25-13-11-17(15-25)16-7-9-18(27-6)10-8-16/h7-10,17H,11-15H2,1-6H3,(H,22,23).
What are the key properties of tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 390.53 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 111732085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).