4-[[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

C21H26N4O3 — CID 111270651

IUPAC4-[[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCC1COc2ccccc2O1
InChIInChI=1S/C21H26N4O3/c1-22-21(23-12-15-8-10-16(11-9-15)20(26)25(2)3)24-13-17-14-27-18-6-4-5-7-19(18)28-17/h4-11,17H,12-14H2,1-3H3,(H2,22,23,24)
InChIKeyDBDLBFVVXRKMJW-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.89
Rot. Bonds5

About 4-[[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

4-[[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111270651) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111270651
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name4-[[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCC1COc2ccccc2O1
InChIInChI=1S/C21H26N4O3/c1-22-21(23-12-15-8-10-16(11-9-15)20(26)25(2)3)24-13-17-14-27-18-6-4-5-7-19(18)28-17/h4-11,17H,12-14H2,1-3H3,(H2,22,23,24)
InChIKeyDBDLBFVVXRKMJW-UHFFFAOYSA-N
XLogP1.89
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.89
H-Bond Donors ≤ 52
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

4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide
CID 124758347
(3S)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25495848
N-[2-[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111270158
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine
CID 111580511
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-propylguanidine
CID 75371551
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 111270358
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide
CID 111837416
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
CID 111270043
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine
CID 111795103
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-propan-2-ylguanidine
CID 111124711
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941406
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine
CID 111270773

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (CID 111270651) is 4-[[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is C/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCC1COc2ccccc2O1.
What is the InChIKey of 4-[[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is DBDLBFVVXRKMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-22-21(23-12-15-8-10-16(11-9-15)20(26)25(2)3)24-13-17-14-27-18-6-4-5-7-19(18)28-17/h4-11,17H,12-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 4-[[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
4-[[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 382.46 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111270651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).