1-cyclopropyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylguanidine

C17H25N3O2 — CID 110030778

IUPAC1-cyclopropyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylguanidine
SMILESCN(/C(N)=N/CC(C)(C)c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C17H25N3O2/c1-17(2,11-19-16(18)20(3)13-5-6-13)12-4-7-14-15(10-12)22-9-8-21-14/h4,7,10,13H,5-6,8-9,11H2,1-3H3,(H2,18,19)
InChIKeyATGGTTYEBMXAEY-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.14
Rot. Bonds4

About 1-cyclopropyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylguanidine

1-cyclopropyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylguanidine (PubChem CID 110030778) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylguanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylguanidine
PubChem CID110030778
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-cyclopropyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylguanidine
SMILESCN(/C(N)=N/CC(C)(C)c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C17H25N3O2/c1-17(2,11-19-16(18)20(3)13-5-6-13)12-4-7-14-15(10-12)22-9-8-21-14/h4,7,10,13H,5-6,8-9,11H2,1-3H3,(H2,18,19)
InChIKeyATGGTTYEBMXAEY-UHFFFAOYSA-N
XLogP2.14
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
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

1-cyclopropyl-1-methyl-2-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]guanidine
CID 110030930
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylpiperidine-1-carboximidamide
CID 110920365
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine
CID 111091065
1-cyclopropyl-2-(2-hydroxy-2-phenylpropyl)-1-methylguanidine;hydroiodide
CID 110031488
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111091110
2-[2-(2-bromophenyl)-2-methylpropyl]-1-cyclopropyl-1-methylguanidine
CID 110031727
1-butan-2-yl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-ethylguanidine
CID 110944444
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]methanol
CID 115229600
2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-(3-ethoxypropyl)guanidine
CID 111091037
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261402
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188668

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylguanidine?
The IUPAC name of 1-cyclopropyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylguanidine (CID 110030778) is 1-cyclopropyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylguanidine.
What is the SMILES notation for 1-cyclopropyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylguanidine?
The canonical SMILES for 1-cyclopropyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylguanidine is CN(/C(N)=N/CC(C)(C)c1ccc2c(c1)OCCO2)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylguanidine?
The InChIKey is ATGGTTYEBMXAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-17(2,11-19-16(18)20(3)13-5-6-13)12-4-7-14-15(10-12)22-9-8-21-14/h4,7,10,13H,5-6,8-9,11H2,1-3H3,(H2,18,19).
What are the key properties of 1-cyclopropyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylguanidine?
1-cyclopropyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylguanidine has a molecular weight of 303.41 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylguanidine is sourced from PubChem (CID 110030778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).