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

C21H35IN4O3 — CID 111732084

IUPACtert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
SMILESC/N=C(\NCCN(C)C(=O)OC(C)(C)C)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C21H34N4O3.HI/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);1H
InChIKeyRBFWEFVRLJGFOB-UHFFFAOYSA-N
MW518.44 g/mol
LogP3.54
Rot. Bonds5

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

tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide (PubChem CID 111732084) has the molecular formula C21H35IN4O3 and a molecular weight of 518.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
PubChem CID111732084
Molecular FormulaC21H35IN4O3
Molecular Weight518.44 g/mol
Exact Mass518.18
IUPAC Nametert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
SMILESC/N=C(\NCCN(C)C(=O)OC(C)(C)C)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C21H34N4O3.HI/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);1H
InChIKeyRBFWEFVRLJGFOB-UHFFFAOYSA-N
XLogP3.54
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 53.54
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'}, {'alert_name': 'iodine', '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
CID 111732085
3-(4-methoxyphenyl)-N'-methyl-N-propylpyrrolidine-1-carboximidamide
CID 111731071
N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731410
methyl 5-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 111732242
3-(4-methoxyphenyl)-N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142828
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
tert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide
CID 111723154
3-(4-methoxyphenyl)-N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]pyrrolidine-1-carboximidamide
CID 111731433
N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111731951
N-(2-ethylbutyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111994700
3-(4-methoxyphenyl)-N'-methyl-N-[2-(oxolan-2-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111731377

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;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide (CID 111732084) is tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide is C/N=C(\NCCN(C)C(=O)OC(C)(C)C)N1CCC(c2ccc(OC)cc2)C1.I.
What is the InChIKey of tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?
The InChIKey is RBFWEFVRLJGFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.HI/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);1H.
What are the key properties of tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?
tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 3.54, 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;hydroiodide is sourced from PubChem (CID 111732084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).