3-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C22H29ClN4O — CID 111670528

IUPAC3-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CCc1ccccc1Cl)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C22H29ClN4O/c1-4-24-22(26-15-13-18-9-5-6-11-20(18)23)25-14-12-17-8-7-10-19(16-17)21(28)27(2)3/h5-11,16H,4,12-15H2,1-3H3,(H2,24,25,26)
InChIKeyRGJPQJWNCZONSL-UHFFFAOYSA-N
MW400.95 g/mol
LogP3.38
Rot. Bonds8

About 3-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111670528) has the molecular formula C22H29ClN4O and a molecular weight of 400.95 g/mol. Its IUPAC name is 3-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111670528
Molecular FormulaC22H29ClN4O
Molecular Weight400.95 g/mol
Exact Mass400.20
IUPAC Name3-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CCc1ccccc1Cl)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C22H29ClN4O/c1-4-24-22(26-15-13-18-9-5-6-11-20(18)23)25-14-12-17-8-7-10-19(16-17)21(28)27(2)3/h5-11,16H,4,12-15H2,1-3H3,(H2,24,25,26)
InChIKeyRGJPQJWNCZONSL-UHFFFAOYSA-N
XLogP3.38
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 53.38
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-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669460
3-[2-[[N-ethyl-N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669888
3-[2-[[[2-(3,5-dichlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111670420
3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669019
3-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667875
3-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111667870
3-[2-[[(2-benzamidoethylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668061
3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670699
3-[2-[[N'-(5,5-dimethylhexyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668644
3-[2-[[N-ethyl-N'-[3-oxo-3-(propylamino)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669799
3-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668302
3-[2-[[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667861

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111670528) is 3-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is CCN/C(=N\CCc1ccccc1Cl)NCCc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is RGJPQJWNCZONSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O/c1-4-24-22(26-15-13-18-9-5-6-11-20(18)23)25-14-12-17-8-7-10-19(16-17)21(28)27(2)3/h5-11,16H,4,12-15H2,1-3H3,(H2,24,25,26).
What are the key properties of 3-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 400.95 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111670528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).