4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide

C19H24N4O — CID 111048456

IUPAC4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN/C(=N/Cc2ccccc2)N(C)C)cc1
InChIInChI=1S/C19H24N4O/c1-20-18(24)17-11-9-16(10-12-17)14-22-19(23(2)3)21-13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H,20,24)(H,21,22)
InChIKeyPGOJBGPEUDVNCE-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.25
Rot. Bonds5

About 4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide

4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide (PubChem CID 111048456) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is 4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide
PubChem CID111048456
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN/C(=N/Cc2ccccc2)N(C)C)cc1
InChIInChI=1S/C19H24N4O/c1-20-18(24)17-11-9-16(10-12-17)14-22-19(23(2)3)21-13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H,20,24)(H,21,22)
InChIKeyPGOJBGPEUDVNCE-UHFFFAOYSA-N
XLogP2.25
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058875
4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide
CID 111030268
2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine
CID 111052373
2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045119
N-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]phenyl]furan-2-carboxamide
CID 111040414
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071197
2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine
CID 111054171
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058698
3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023402
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
4-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111284949
methyl 5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111063870

Frequently Asked Questions

What is the IUPAC name of 4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide (CID 111048456) is 4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN/C(=N/Cc2ccccc2)N(C)C)cc1.
What is the InChIKey of 4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide?
The InChIKey is PGOJBGPEUDVNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O/c1-20-18(24)17-11-9-16(10-12-17)14-22-19(23(2)3)21-13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H,20,24)(H,21,22).
What are the key properties of 4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide?
4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide has a molecular weight of 324.43 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111048456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).