tert-butyl N-[2-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

C22H37N5O3 — CID 111323156

IUPACtert-butyl N-[2-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCC(c1ccccc1OC)N1CCCC1
InChIInChI=1S/C22H37N5O3/c1-22(2,3)30-21(28)25-13-12-24-20(23-4)26-16-18(27-14-8-9-15-27)17-10-6-7-11-19(17)29-5/h6-7,10-11,18H,8-9,12-16H2,1-5H3,(H,25,28)(H2,23,24,26)
InChIKeyPPJJATCOMFSRDZ-UHFFFAOYSA-N
MW419.57 g/mol
LogP2.52
Rot. Bonds8

About tert-butyl N-[2-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (PubChem CID 111323156) has the molecular formula C22H37N5O3 and a molecular weight of 419.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
PubChem CID111323156
Molecular FormulaC22H37N5O3
Molecular Weight419.57 g/mol
Exact Mass419.29
IUPAC Nametert-butyl N-[2-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCC(c1ccccc1OC)N1CCCC1
InChIInChI=1S/C22H37N5O3/c1-22(2,3)30-21(28)25-13-12-24-20(23-4)26-16-18(27-14-8-9-15-27)17-10-6-7-11-19(17)29-5/h6-7,10-11,18H,8-9,12-16H2,1-5H3,(H,25,28)(H2,23,24,26)
InChIKeyPPJJATCOMFSRDZ-UHFFFAOYSA-N
XLogP2.52
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-tert-butylsulfonylethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111573856
1-tert-butyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 110966240
tert-butyl N-[2-[[N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884493
1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111605255
N-tert-butyl-2-[[N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111385415
tert-butyl N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111009068
1-(2-ethoxyethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322523
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 111587652
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111322246
1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111216472
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322969
1-[7-(dimethylamino)heptyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322399

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (CID 111323156) is tert-butyl N-[2-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is C/N=C(\NCCNC(=O)OC(C)(C)C)NCC(c1ccccc1OC)N1CCCC1.
What is the InChIKey of tert-butyl N-[2-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The InChIKey is PPJJATCOMFSRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O3/c1-22(2,3)30-21(28)25-13-12-24-20(23-4)26-16-18(27-14-8-9-15-27)17-10-6-7-11-19(17)29-5/h6-7,10-11,18H,8-9,12-16H2,1-5H3,(H,25,28)(H2,23,24,26).
What are the key properties of tert-butyl N-[2-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate has a molecular weight of 419.57 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111323156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).