1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine

C21H31N3O3 — CID 119150987

IUPAC1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCOC1)NCC1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C21H31N3O3/c1-22-20(23-12-16-7-10-25-13-16)24-14-21(8-3-2-4-9-21)17-5-6-18-19(11-17)27-15-26-18/h5-6,11,16H,2-4,7-10,12-15H2,1H3,(H2,22,23,24)
InChIKeyYBVARBWVFRKLFB-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.82
Rot. Bonds5

About 1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine

1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine (PubChem CID 119150987) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
PubChem CID119150987
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCOC1)NCC1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C21H31N3O3/c1-22-20(23-12-16-7-10-25-13-16)24-14-21(8-3-2-4-9-21)17-5-6-18-19(11-17)27-15-26-18/h5-6,11,16H,2-4,7-10,12-15H2,1H3,(H2,22,23,24)
InChIKeyYBVARBWVFRKLFB-UHFFFAOYSA-N
XLogP2.82
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.82
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]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine
CID 111623430
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-prop-2-ynylguanidine
CID 119148996
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416699
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-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610271
2-[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111385047
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111852398
2-methyl-1-(oxan-4-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 119141464
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317976
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111246870
(3S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-methylmorpholine-4-carboxamide
CID 97024808
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232551

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine (CID 119150987) is 1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine is C/N=C(\NCC1CCOC1)NCC1(c2ccc3c(c2)OCO3)CCCCC1.
What is the InChIKey of 1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
The InChIKey is YBVARBWVFRKLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-22-20(23-12-16-7-10-25-13-16)24-14-21(8-3-2-4-9-21)17-5-6-18-19(11-17)27-15-26-18/h5-6,11,16H,2-4,7-10,12-15H2,1H3,(H2,22,23,24).
What are the key properties of 1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine has a molecular weight of 373.50 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 119150987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).