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

C19H29N3O2 — CID 111037658

IUPAC2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/CC1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C19H29N3O2/c1-14(2)12-21-18(20)22-13-19(7-3-4-8-19)15-5-6-16-17(11-15)24-10-9-23-16/h5-6,11,14H,3-4,7-10,12-13H2,1-2H3,(H3,20,21,22)
InChIKeyGBBXSCAQKMRTFD-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.83
Rot. Bonds5

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

2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine (PubChem CID 111037658) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine
PubChem CID111037658
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/CC1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C19H29N3O2/c1-14(2)12-21-18(20)22-13-19(7-3-4-8-19)15-5-6-16-17(11-15)24-10-9-23-16/h5-6,11,14H,3-4,7-10,12-13H2,1-2H3,(H3,20,21,22)
InChIKeyGBBXSCAQKMRTFD-UHFFFAOYSA-N
XLogP2.83
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
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

2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(3-ethoxypropyl)guanidine
CID 111037664
2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine
CID 110926705
2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111807333
2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(3-ethoxypropyl)guanidine
CID 111080703
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methylpropyl)guanidine;hydroiodide
CID 111086610
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-methylbutanamide
CID 51283138
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178605
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-(2-methylpropyl)guanidine
CID 111812092
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 113198614
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111038472
4-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]pentanamide;hydrochloride
CID 120559506
1-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclopentane-1-carboxamide
CID 119275364

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine?
The IUPAC name of 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine (CID 111037658) is 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine is CC(C)CN/C(N)=N/CC1(c2ccc3c(c2)OCCO3)CCCC1.
What is the InChIKey of 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine?
The InChIKey is GBBXSCAQKMRTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-14(2)12-21-18(20)22-13-19(7-3-4-8-19)15-5-6-16-17(11-15)24-10-9-23-16/h5-6,11,14H,3-4,7-10,12-13H2,1-2H3,(H3,20,21,22).
What are the key properties of 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine?
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine has a molecular weight of 331.46 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine is sourced from PubChem (CID 111037658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).