4-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide

C20H25ClN4O — CID 111294311

IUPAC4-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(CN/C(=N/C)N(C)Cc2ccccc2Cl)cc1
InChIInChI=1S/C20H25ClN4O/c1-4-23-19(26)16-11-9-15(10-12-16)13-24-20(22-2)25(3)14-17-7-5-6-8-18(17)21/h5-12H,4,13-14H2,1-3H3,(H,22,24)(H,23,26)
InChIKeyGPRXNTLJIIVRCZ-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.30
Rot. Bonds6

About 4-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide

4-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide (PubChem CID 111294311) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is 4-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
PubChem CID111294311
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name4-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(CN/C(=N/C)N(C)Cc2ccccc2Cl)cc1
InChIInChI=1S/C20H25ClN4O/c1-4-23-19(26)16-11-9-15(10-12-16)13-24-20(22-2)25(3)14-17-7-5-6-8-18(17)21/h5-12H,4,13-14H2,1-3H3,(H,22,24)(H,23,26)
InChIKeyGPRXNTLJIIVRCZ-UHFFFAOYSA-N
XLogP3.30
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.30
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-ethylbenzamide
CID 110950336
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110950335
N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111306472
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111294507
4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111298816
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110950852
4-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111287652
1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111294432
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111294509
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111294953
3-[2-(benzylsulfamoyl)ethyl]-1-[(2-chlorophenyl)methyl]-1,2-dimethylguanidine
CID 111295019
3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111288880

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide?
The IUPAC name of 4-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide (CID 111294311) is 4-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide.
What is the SMILES notation for 4-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide?
The canonical SMILES for 4-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide is CCNC(=O)c1ccc(CN/C(=N/C)N(C)Cc2ccccc2Cl)cc1.
What is the InChIKey of 4-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide?
The InChIKey is GPRXNTLJIIVRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O/c1-4-23-19(26)16-11-9-15(10-12-16)13-24-20(22-2)25(3)14-17-7-5-6-8-18(17)21/h5-12H,4,13-14H2,1-3H3,(H,22,24)(H,23,26).
What are the key properties of 4-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide?
4-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide has a molecular weight of 372.90 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide is sourced from PubChem (CID 111294311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).