N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

C24H37N3O2 — CID 109442975

IUPACN-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCC1(c2cc(C)ccc2OC)CCOCC1)N1CC2CCCCC2C1
InChIInChI=1S/C24H37N3O2/c1-18-8-9-22(28-3)21(14-18)24(10-12-29-13-11-24)17-26-23(25-2)27-15-19-6-4-5-7-20(19)16-27/h8-9,14,19-20H,4-7,10-13,15-17H2,1-3H3,(H,25,26)
InChIKeyNYMOMAIHSYEPTA-UHFFFAOYSA-N
MW399.58 g/mol
LogP3.75
Rot. Bonds4

About N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109442975) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109442975
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC NameN-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCC1(c2cc(C)ccc2OC)CCOCC1)N1CC2CCCCC2C1
InChIInChI=1S/C24H37N3O2/c1-18-8-9-22(28-3)21(14-18)24(10-12-29-13-11-24)17-26-23(25-2)27-15-19-6-4-5-7-20(19)16-27/h8-9,14,19-20H,4-7,10-13,15-17H2,1-3H3,(H,25,26)
InChIKeyNYMOMAIHSYEPTA-UHFFFAOYSA-N
XLogP3.75
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740061
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442602
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 110980042
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931754
cis-(1R,2S)-2-amino-N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]cyclopentane-1-carboxamide
CID 124686138
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315720
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359380
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide
CID 111550134
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400923
1-[(4-fluorophenyl)methyl]-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine
CID 111307864
1-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111854552
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2,6-dimethylpyrimidin-4-amine
CID 133272789

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109442975) is N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is C/N=C(\NCC1(c2cc(C)ccc2OC)CCOCC1)N1CC2CCCCC2C1.
What is the InChIKey of N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is NYMOMAIHSYEPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O2/c1-18-8-9-22(28-3)21(14-18)24(10-12-29-13-11-24)17-26-23(25-2)27-15-19-6-4-5-7-20(19)16-27/h8-9,14,19-20H,4-7,10-13,15-17H2,1-3H3,(H,25,26).
What are the key properties of N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 399.58 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109442975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).