1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide

C23H41IN4O — CID 111623661

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN(C)c1ccccc1)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C23H40N4O.HI/c1-23(2,3)21-19(12-11-17-28-21)18-26-22(24-4)25-15-9-10-16-27(5)20-13-7-6-8-14-20;/h6-8,13-14,19,21H,9-12,15-18H2,1-5H3,(H2,24,25,26);1H
InChIKeyYSJMLLXHARXUSA-UHFFFAOYSA-N
MW516.51 g/mol
LogP4.53
Rot. Bonds8

About 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide

1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide (PubChem CID 111623661) has the molecular formula C23H41IN4O and a molecular weight of 516.51 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
PubChem CID111623661
Molecular FormulaC23H41IN4O
Molecular Weight516.51 g/mol
Exact Mass516.23
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN(C)c1ccccc1)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C23H40N4O.HI/c1-23(2,3)21-19(12-11-17-28-21)18-26-22(24-4)25-15-9-10-16-27(5)20-13-7-6-8-14-20;/h6-8,13-14,19,21H,9-12,15-18H2,1-5H3,(H2,24,25,26);1H
InChIKeyYSJMLLXHARXUSA-UHFFFAOYSA-N
XLogP4.53
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[3-(N-methylanilino)propyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137911
1-(cyclopropylmethyl)-2-methyl-3-[4-(N-methylanilino)butyl]guanidine
CID 111867904
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-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111624073
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111623616
1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine;hydroiodide
CID 111623847
1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137790
1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111623835
2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111128238
2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111623231
1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111623010
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111622941

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide (CID 111623661) is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide is C/N=C(\NCCCCN(C)c1ccccc1)NCC1CCCOC1C(C)(C)C.I.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide?
The InChIKey is YSJMLLXHARXUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O.HI/c1-23(2,3)21-19(12-11-17-28-21)18-26-22(24-4)25-15-9-10-16-27(5)20-13-7-6-8-14-20;/h6-8,13-14,19,21H,9-12,15-18H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide?
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide has a molecular weight of 516.51 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111623661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).