3-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-butyl-1,2-dimethylguanidine

C18H29N3O2 — CID 111159605

IUPAC3-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-butyl-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N\C)NCC(C)(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H29N3O2/c1-6-7-10-21(5)17(19-4)20-12-18(2,3)14-8-9-15-16(11-14)23-13-22-15/h8-9,11H,6-7,10,12-13H2,1-5H3,(H,19,20)
InChIKeyQVQZVSLVZHEEPK-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.00
Rot. Bonds6

About 3-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-butyl-1,2-dimethylguanidine

3-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-butyl-1,2-dimethylguanidine (PubChem CID 111159605) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-butyl-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-butyl-1,2-dimethylguanidine
PubChem CID111159605
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-butyl-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N\C)NCC(C)(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H29N3O2/c1-6-7-10-21(5)17(19-4)20-12-18(2,3)14-8-9-15-16(11-14)23-13-22-15/h8-9,11H,6-7,10,12-13H2,1-5H3,(H,19,20)
InChIKeyQVQZVSLVZHEEPK-UHFFFAOYSA-N
XLogP3.00
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.00
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-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide
CID 111159622
3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine
CID 111159976
1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111158988
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110934178
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144818
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152169
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117
2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261413
2-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]pentanamide;hydrochloride
CID 119309892
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313770
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide
CID 154880133
N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2-dimethylpropanamide
CID 113197935

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-butyl-1,2-dimethylguanidine?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-butyl-1,2-dimethylguanidine (CID 111159605) is 3-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-butyl-1,2-dimethylguanidine.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-butyl-1,2-dimethylguanidine?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-butyl-1,2-dimethylguanidine is CCCCN(C)/C(=N\C)NCC(C)(C)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-butyl-1,2-dimethylguanidine?
The InChIKey is QVQZVSLVZHEEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-6-7-10-21(5)17(19-4)20-12-18(2,3)14-8-9-15-16(11-14)23-13-22-15/h8-9,11H,6-7,10,12-13H2,1-5H3,(H,19,20).
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-butyl-1,2-dimethylguanidine?
3-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-butyl-1,2-dimethylguanidine has a molecular weight of 319.45 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-butyl-1,2-dimethylguanidine is sourced from PubChem (CID 111159605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).