2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide

C22H37IN4O2 — CID 111623231

IUPAC2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCc1ccccc1)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C22H36N4O2.HI/c1-22(2,3)20-18(11-8-14-28-20)15-25-21(23-4)26-16-19(27)24-13-12-17-9-6-5-7-10-17;/h5-7,9-10,18,20H,8,11-16H2,1-4H3,(H,24,27)(H2,23,25,26);1H
InChIKeyIPSDBLXQJLYROM-UHFFFAOYSA-N
MW516.47 g/mol
LogP2.97
Rot. Bonds7

About 2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide

2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide (PubChem CID 111623231) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
PubChem CID111623231
Molecular FormulaC22H37IN4O2
Molecular Weight516.47 g/mol
Exact Mass516.20
IUPAC Name2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCc1ccccc1)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C22H36N4O2.HI/c1-22(2,3)20-18(11-8-14-28-20)15-25-21(23-4)26-16-19(27)24-13-12-17-9-6-5-7-10-17;/h5-7,9-10,18,20H,8,11-16H2,1-4H3,(H,24,27)(H2,23,25,26);1H
InChIKeyIPSDBLXQJLYROM-UHFFFAOYSA-N
XLogP2.97
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111623636
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111623741
2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide
CID 111624394
1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111623835
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111624097
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111622855
1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide
CID 111623463
4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 111624257
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111623127
N-(2-amino-2-oxoethyl)-4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111622845
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111623661
2-[(N'-methyl-N-propylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111226914

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide (CID 111623231) is 2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)NCCc1ccccc1)NCC1CCCOC1C(C)(C)C.I.
What is the InChIKey of 2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The InChIKey is IPSDBLXQJLYROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-22(2,3)20-18(11-8-14-28-20)15-25-21(23-4)26-16-19(27)24-13-12-17-9-6-5-7-10-17;/h5-7,9-10,18,20H,8,11-16H2,1-4H3,(H,24,27)(H2,23,25,26);1H.
What are the key properties of 2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111623231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).