1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine

C20H31N3O3 — CID 111852398

IUPAC1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine
SMILESCCOCCN/C(=N\C)NCC1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C20H31N3O3/c1-3-24-11-10-22-19(21-2)23-15-20(8-4-5-9-20)16-6-7-17-18(14-16)26-13-12-25-17/h6-7,14H,3-5,8-13,15H2,1-2H3,(H2,21,22,23)
InChIKeyNNRNRUKSPPXYCU-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.47
Rot. Bonds7

About 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine

1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine (PubChem CID 111852398) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine
PubChem CID111852398
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine
SMILESCCOCCN/C(=N\C)NCC1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C20H31N3O3/c1-3-24-11-10-22-19(21-2)23-15-20(8-4-5-9-20)16-6-7-17-18(14-16)26-13-12-25-17/h6-7,14H,3-5,8-13,15H2,1-2H3,(H2,21,22,23)
InChIKeyNNRNRUKSPPXYCU-UHFFFAOYSA-N
XLogP2.47
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976188
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-prop-2-ynylguanidine
CID 119148996
1-(2-ethoxyethyl)-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111894765
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975387
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855857
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(3-ethoxypropyl)guanidine
CID 111037664
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-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945221
1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 119150987
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416699
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methyl]propan-1-amine
CID 62596277
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111882006

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The IUPAC name of 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine (CID 111852398) is 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine is CCOCCN/C(=N\C)NCC1(c2ccc3c(c2)OCCO3)CCCC1.
What is the InChIKey of 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The InChIKey is NNRNRUKSPPXYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-3-24-11-10-22-19(21-2)23-15-20(8-4-5-9-20)16-6-7-17-18(14-16)26-13-12-25-17/h6-7,14H,3-5,8-13,15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine?
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine has a molecular weight of 361.49 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine is sourced from PubChem (CID 111852398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).