3-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide

C23H30N4O3 — CID 111862529

IUPAC3-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide
SMILESCc1ccccc1C/N=C(\NCCC(=O)N(C)C)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H30N4O3/c1-17-7-4-5-8-18(17)16-25-23(24-12-11-22(28)27(2)3)26-19-9-10-20-21(15-19)30-14-6-13-29-20/h4-5,7-10,15H,6,11-14,16H2,1-3H3,(H2,24,25,26)
InChIKeyHRQPELDWUGBXMX-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.19
Rot. Bonds6

About 3-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide

3-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide (PubChem CID 111862529) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide
PubChem CID111862529
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name3-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide
SMILESCc1ccccc1C/N=C(\NCCC(=O)N(C)C)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H30N4O3/c1-17-7-4-5-8-18(17)16-25-23(24-12-11-22(28)27(2)3)26-19-9-10-20-21(15-19)30-14-6-13-29-20/h4-5,7-10,15H,6,11-14,16H2,1-3H3,(H2,24,25,26)
InChIKeyHRQPELDWUGBXMX-UHFFFAOYSA-N
XLogP3.19
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.19
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'}

Analyze 3-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(2-methylphenyl)methyl]guanidine
CID 111862589
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111862709
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111862604
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111862685
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111862530
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylphenyl)methyl]guanidine
CID 111862687
N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111861349
N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropyl]-2-methylbenzamide
CID 27160887
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111871837
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111862722
N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 18114578
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethoxyethyl)-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111862726

Frequently Asked Questions

What is the IUPAC name of 3-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide (CID 111862529) is 3-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide is Cc1ccccc1C/N=C(\NCCC(=O)N(C)C)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide?
The InChIKey is HRQPELDWUGBXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-17-7-4-5-8-18(17)16-25-23(24-12-11-22(28)27(2)3)26-19-9-10-20-21(15-19)30-14-6-13-29-20/h4-5,7-10,15H,6,11-14,16H2,1-3H3,(H2,24,25,26).
What are the key properties of 3-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide?
3-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide has a molecular weight of 410.52 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 111862529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).