4-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N,N-diethylbenzamide

C23H32N4O2 — CID 111274343

IUPAC4-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N/C)N(C)CCOc2ccccc2)cc1
InChIInChI=1S/C23H32N4O2/c1-5-27(6-2)22(28)20-14-12-19(13-15-20)18-25-23(24-3)26(4)16-17-29-21-10-8-7-9-11-21/h7-15H,5-6,16-18H2,1-4H3,(H,24,25)
InChIKeyCCNNHQDGKZKWTO-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.25
Rot. Bonds9

About 4-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N,N-diethylbenzamide

4-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N,N-diethylbenzamide (PubChem CID 111274343) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 4-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N,N-diethylbenzamide
PubChem CID111274343
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name4-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N/C)N(C)CCOc2ccccc2)cc1
InChIInChI=1S/C23H32N4O2/c1-5-27(6-2)22(28)20-14-12-19(13-15-20)18-25-23(24-3)26(4)16-17-29-21-10-8-7-9-11-21/h7-15H,5-6,16-18H2,1-4H3,(H,24,25)
InChIKeyCCNNHQDGKZKWTO-UHFFFAOYSA-N
XLogP3.25
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.25
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

3-[(4-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273776
1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine
CID 111274169
3-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111273062
N,N-diethyl-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111272796
4-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111308175
3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111273377
3-[[3-(2-methoxyethoxy)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273332
3-[(3-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273598
1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274098
1,2-dimethyl-1-(2-phenoxyethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111273421
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111274227
N-benzyl-2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]acetamide
CID 111273935

Frequently Asked Questions

What is the IUPAC name of 4-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N,N-diethylbenzamide (CID 111274343) is 4-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(CN/C(=N/C)N(C)CCOc2ccccc2)cc1.
What is the InChIKey of 4-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N,N-diethylbenzamide?
The InChIKey is CCNNHQDGKZKWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-5-27(6-2)22(28)20-14-12-19(13-15-20)18-25-23(24-3)26(4)16-17-29-21-10-8-7-9-11-21/h7-15H,5-6,16-18H2,1-4H3,(H,24,25).
What are the key properties of 4-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N,N-diethylbenzamide?
4-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N,N-diethylbenzamide has a molecular weight of 396.54 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 111274343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).