tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide

C24H42IN5O2 — CID 111779471

IUPACtert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
SMILESC/N=C(\NCC(C)CN(C)C(=O)OC(C)(C)C)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C24H41N5O2.HI/c1-19(17-28(6)23(30)31-24(2,3)4)16-26-22(25-5)27-21-12-14-29(15-13-21)18-20-10-8-7-9-11-20;/h7-11,19,21H,12-18H2,1-6H3,(H2,25,26,27);1H
InChIKeyBRGHSEUNOCWDTK-UHFFFAOYSA-N
MW559.54 g/mol
LogP3.94
Rot. Bonds7

About tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide

tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide (PubChem CID 111779471) has the molecular formula C24H42IN5O2 and a molecular weight of 559.54 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
PubChem CID111779471
Molecular FormulaC24H42IN5O2
Molecular Weight559.54 g/mol
Exact Mass559.24
IUPAC Nametert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
SMILESC/N=C(\NCC(C)CN(C)C(=O)OC(C)(C)C)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C24H41N5O2.HI/c1-19(17-28(6)23(30)31-24(2,3)4)16-26-22(25-5)27-21-12-14-29(15-13-21)18-20-10-8-7-9-11-20;/h7-11,19,21H,12-18H2,1-6H3,(H2,25,26,27);1H
InChIKeyBRGHSEUNOCWDTK-UHFFFAOYSA-N
XLogP3.94
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.54
LogP ≤ 53.94
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111117827
tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 111117828
tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 110987556
1-(1-benzylpiperidin-4-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
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1-[2-[benzyl(methyl)amino]propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine
CID 111779446
1-(1-benzylpiperidin-4-yl)-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine
CID 110987442
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 110987458
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111790828
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111548951
1-(1-benzylpiperidin-4-yl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110985580
1-(1-benzylpiperidin-4-yl)-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110986695
1-(1-benzylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide
CID 110986703

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide (CID 111779471) is tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide is C/N=C(\NCC(C)CN(C)C(=O)OC(C)(C)C)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The InChIKey is BRGHSEUNOCWDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O2.HI/c1-19(17-28(6)23(30)31-24(2,3)4)16-26-22(25-5)27-21-12-14-29(15-13-21)18-20-10-8-7-9-11-20;/h7-11,19,21H,12-18H2,1-6H3,(H2,25,26,27);1H.
What are the key properties of tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide has a molecular weight of 559.54 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide is sourced from PubChem (CID 111779471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).