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

C18H22N4O — CID 111030268

IUPAC4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide
SMILESCN(C)/C(=N\Cc1ccccc1)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H22N4O/c1-22(2)18(20-12-14-6-4-3-5-7-14)21-13-15-8-10-16(11-9-15)17(19)23/h3-11H,12-13H2,1-2H3,(H2,19,23)(H,20,21)
InChIKeyJTHLXLYIDJSUBI-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.99
Rot. Bonds5

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

4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide (PubChem CID 111030268) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide
PubChem CID111030268
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide
SMILESCN(C)/C(=N\Cc1ccccc1)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H22N4O/c1-22(2)18(20-12-14-6-4-3-5-7-14)21-13-15-8-10-16(11-9-15)17(19)23/h3-11H,12-13H2,1-2H3,(H2,19,23)(H,20,21)
InChIKeyJTHLXLYIDJSUBI-UHFFFAOYSA-N
XLogP1.99
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.99
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

4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide
CID 111048456
2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045119
2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine
CID 111052373
2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine
CID 111054171
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058875
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
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058698
3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023402
ethyl 5-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxylate;hydroiodide
CID 111859518
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
3-benzyl-2-[[3-(methanesulfonamido)phenyl]methyl]-1,1-dimethylguanidine;hydroiodide
CID 119118038

Frequently Asked Questions

What is the IUPAC name of 4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide?
The IUPAC name of 4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide (CID 111030268) is 4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide.
What is the SMILES notation for 4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide?
The canonical SMILES for 4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide is CN(C)/C(=N\Cc1ccccc1)NCc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide?
The InChIKey is JTHLXLYIDJSUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-22(2)18(20-12-14-6-4-3-5-7-14)21-13-15-8-10-16(11-9-15)17(19)23/h3-11H,12-13H2,1-2H3,(H2,19,23)(H,20,21).
What are the key properties of 4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide?
4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide has a molecular weight of 310.40 g/mol, XLogP of 1.99, 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]benzamide is sourced from PubChem (CID 111030268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).