2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide

C15H22N4O3 — CID 119133242

IUPAC2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide
SMILESC/N=C(\NCC(=O)N(C)C)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N4O3/c1-16-15(17-8-14(20)18(2)3)19(4)9-11-5-6-12-13(7-11)22-10-21-12/h5-7H,8-10H2,1-4H3,(H,16,17)
InChIKeyOHOXLRHTDXIPHC-UHFFFAOYSA-N
MW306.37 g/mol
LogP0.51
Rot. Bonds4

About 2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 119133242) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID119133242
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide
SMILESC/N=C(\NCC(=O)N(C)C)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N4O3/c1-16-15(17-8-14(20)18(2)3)19(4)9-11-5-6-12-13(7-11)22-10-21-12/h5-7H,8-10H2,1-4H3,(H,16,17)
InChIKeyOHOXLRHTDXIPHC-UHFFFAOYSA-N
XLogP0.51
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.51
H-Bond Donors ≤ 51
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

N-[2-[[N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111319903
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[2-(oxan-4-yl)ethyl]guanidine
CID 119153524
N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60685568
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-hydroxyphenyl)ethyl]-1,2-dimethylguanidine
CID 119133214
1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-1,2-dimethylguanidine
CID 119156918
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111367855
N-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-oxoethyl]-2-chlorobenzamide
CID 30510147
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111517857
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392693
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 75512763
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(prop-2-ynylamino)acetamide
CID 78915097
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111498841

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide (CID 119133242) is 2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide is C/N=C(\NCC(=O)N(C)C)N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is OHOXLRHTDXIPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-16-15(17-8-14(20)18(2)3)19(4)9-11-5-6-12-13(7-11)22-10-21-12/h5-7H,8-10H2,1-4H3,(H,16,17).
What are the key properties of 2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 306.37 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 119133242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).