1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine

C23H28ClN3O3 — CID 111883273

IUPAC1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccccc1Cl)NCC1(c2ccc3c(c2)OCO3)CCOCC1
InChIInChI=1S/C23H28ClN3O3/c1-25-22(26-11-8-17-4-2-3-5-19(17)24)27-15-23(9-12-28-13-10-23)18-6-7-20-21(14-18)30-16-29-20/h2-7,14H,8-13,15-16H2,1H3,(H2,25,26,27)
InChIKeySUXTUJCRDZAUDV-UHFFFAOYSA-N
MW429.95 g/mol
LogP3.52
Rot. Bonds6

About 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine

1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine (PubChem CID 111883273) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine
PubChem CID111883273
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccccc1Cl)NCC1(c2ccc3c(c2)OCO3)CCOCC1
InChIInChI=1S/C23H28ClN3O3/c1-25-22(26-11-8-17-4-2-3-5-19(17)24)27-15-23(9-12-28-13-10-23)18-6-7-20-21(14-18)30-16-29-20/h2-7,14H,8-13,15-16H2,1H3,(H2,25,26,27)
InChIKeySUXTUJCRDZAUDV-UHFFFAOYSA-N
XLogP3.52
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.52
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'}

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Related Compounds

1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350781
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416699
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111882006
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111246870
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374360
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111845813
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169667
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610271
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 110934579
2-[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111385047
1-[[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570448
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975387

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine (CID 111883273) is 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine is C/N=C(\NCCc1ccccc1Cl)NCC1(c2ccc3c(c2)OCO3)CCOCC1.
What is the InChIKey of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine?
The InChIKey is SUXTUJCRDZAUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-25-22(26-11-8-17-4-2-3-5-19(17)24)27-15-23(9-12-28-13-10-23)18-6-7-20-21(14-18)30-16-29-20/h2-7,14H,8-13,15-16H2,1H3,(H2,25,26,27).
What are the key properties of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine?
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine has a molecular weight of 429.95 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111883273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).