1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine

C22H34N4O3 — CID 111416699

IUPAC1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESC/N=C(\NCCN1CCCCC1)NCC1(c2ccc3c(c2)OCO3)CCOCC1
InChIInChI=1S/C22H34N4O3/c1-23-21(24-9-12-26-10-3-2-4-11-26)25-16-22(7-13-27-14-8-22)18-5-6-19-20(15-18)29-17-28-19/h5-6,15H,2-4,7-14,16-17H2,1H3,(H2,23,24,25)
InChIKeyUDPCFXFCJPXTPF-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.11
Rot. Bonds6

About 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine

1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine (PubChem CID 111416699) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
PubChem CID111416699
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESC/N=C(\NCCN1CCCCC1)NCC1(c2ccc3c(c2)OCO3)CCOCC1
InChIInChI=1S/C22H34N4O3/c1-23-21(24-9-12-26-10-3-2-4-11-26)25-16-22(7-13-27-14-8-22)18-5-6-19-20(15-18)29-17-28-19/h5-6,15H,2-4,7-14,16-17H2,1H3,(H2,23,24,25)
InChIKeyUDPCFXFCJPXTPF-UHFFFAOYSA-N
XLogP2.11
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-[(4-phenyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416666
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine
CID 111883273
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 110934579
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 110934578
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-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610271
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350781
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374360
1-[[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570448
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide
CID 47873460
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109428536
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111081178

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine (CID 111416699) is 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine is C/N=C(\NCCN1CCCCC1)NCC1(c2ccc3c(c2)OCO3)CCOCC1.
What is the InChIKey of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The InChIKey is UDPCFXFCJPXTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-23-21(24-9-12-26-10-3-2-4-11-26)25-16-22(7-13-27-14-8-22)18-5-6-19-20(15-18)29-17-28-19/h5-6,15H,2-4,7-14,16-17H2,1H3,(H2,23,24,25).
What are the key properties of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine has a molecular weight of 402.54 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111416699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).