tert-butyl N-[2-[[N'-methyl-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide

C22H46IN5O3 — CID 109395743

IUPACtert-butyl N-[2-[[N'-methyl-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CCN/C(=N\C)NC1CCN(CCOC(C)C)CC1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C22H45N5O3.HI/c1-8-12-27(21(28)30-22(4,5)6)15-11-24-20(23-7)25-19-9-13-26(14-10-19)16-17-29-18(2)3;/h18-19H,8-17H2,1-7H3,(H2,23,24,25);1H
InChIKeyYRPISFBJLQGFQM-UHFFFAOYSA-N
MW555.55 g/mol
LogP3.31
Rot. Bonds10

About tert-butyl N-[2-[[N'-methyl-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide

tert-butyl N-[2-[[N'-methyl-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide (PubChem CID 109395743) has the molecular formula C22H46IN5O3 and a molecular weight of 555.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
PubChem CID109395743
Molecular FormulaC22H46IN5O3
Molecular Weight555.55 g/mol
Exact Mass555.26
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CCN/C(=N\C)NC1CCN(CCOC(C)C)CC1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C22H45N5O3.HI/c1-8-12-27(21(28)30-22(4,5)6)15-11-24-20(23-7)25-19-9-13-26(14-10-19)16-17-29-18(2)3;/h18-19H,8-17H2,1-7H3,(H2,23,24,25);1H
InChIKeyYRPISFBJLQGFQM-UHFFFAOYSA-N
XLogP3.31
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.55
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[ethylamino-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109395755
tert-butyl N-[2-[[N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109394972
tert-butyl N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109394290
2,2-dimethyl-N-[2-[[N'-methyl-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111998640
tert-butyl N-[3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
CID 111019380
tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]carbamate
CID 111318584
tert-butyl N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109391805
1-(2-ethylbutyl)-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111998230
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019040
tert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109396585
tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
CID 110936782
2-[[butylamino-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042386

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide (CID 109395743) is tert-butyl N-[2-[[N'-methyl-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide is CCCN(CCN/C(=N\C)NC1CCN(CCOC(C)C)CC1)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
The InChIKey is YRPISFBJLQGFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N5O3.HI/c1-8-12-27(21(28)30-22(4,5)6)15-11-24-20(23-7)25-19-9-13-26(14-10-19)16-17-29-18(2)3;/h18-19H,8-17H2,1-7H3,(H2,23,24,25);1H.
What are the key properties of tert-butyl N-[2-[[N'-methyl-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
tert-butyl N-[2-[[N'-methyl-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide has a molecular weight of 555.55 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-methyl-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide is sourced from PubChem (CID 109395743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).