4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide

C24H41IN4O2 — CID 111624257

IUPAC4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N\C)NCC2CCCOC2C(C)(C)C)cc1.I
InChIInChI=1S/C24H40N4O2.HI/c1-7-28(8-2)22(29)19-13-11-18(12-14-19)16-26-23(25-6)27-17-20-10-9-15-30-21(20)24(3,4)5;/h11-14,20-21H,7-10,15-17H2,1-6H3,(H2,25,26,27);1H
InChIKeyIPCRURUUOYCTKI-UHFFFAOYSA-N
MW544.52 g/mol
LogP4.29
Rot. Bonds7

About 4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide

4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide (PubChem CID 111624257) has the molecular formula C24H41IN4O2 and a molecular weight of 544.52 g/mol. Its IUPAC name is 4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
PubChem CID111624257
Molecular FormulaC24H41IN4O2
Molecular Weight544.52 g/mol
Exact Mass544.23
IUPAC Name4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N\C)NCC2CCCOC2C(C)(C)C)cc1.I
InChIInChI=1S/C24H40N4O2.HI/c1-7-28(8-2)22(29)19-13-11-18(12-14-19)16-26-23(25-6)27-17-20-10-9-15-30-21(20)24(3,4)5;/h11-14,20-21H,7-10,15-17H2,1-6H3,(H2,25,26,27);1H
InChIKeyIPCRURUUOYCTKI-UHFFFAOYSA-N
XLogP4.29
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.52
LogP ≤ 54.29
H-Bond Donors ≤ 52
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

4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111624069
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-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111624519
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111622859
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111624097
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111623127
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-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111623671
1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
CID 111624384
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111622791
N-[(2-tert-butyloxan-3-yl)methyl]-4-[(carbamoylamino)methyl]benzamide
CID 119135959
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111624399

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide (CID 111624257) is 4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide is CCN(CC)C(=O)c1ccc(CN/C(=N\C)NCC2CCCOC2C(C)(C)C)cc1.I.
What is the InChIKey of 4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide?
The InChIKey is IPCRURUUOYCTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O2.HI/c1-7-28(8-2)22(29)19-13-11-18(12-14-19)16-26-23(25-6)27-17-20-10-9-15-30-21(20)24(3,4)5;/h11-14,20-21H,7-10,15-17H2,1-6H3,(H2,25,26,27);1H.
What are the key properties of 4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide?
4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide has a molecular weight of 544.52 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide is sourced from PubChem (CID 111624257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).