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

C20H34ClN5O — CID 111323980

IUPAC3-[[N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
SMILESCCN/C(=N\CC(c1ccccc1Cl)N(CC)CC)NCCC(=O)N(C)C
InChIInChI=1S/C20H34ClN5O/c1-6-22-20(23-14-13-19(27)25(4)5)24-15-18(26(7-2)8-3)16-11-9-10-12-17(16)21/h9-12,18H,6-8,13-15H2,1-5H3,(H2,22,23,24)
InChIKeyBWBMUWNUCGYVGI-UHFFFAOYSA-N
MW395.98 g/mol
LogP2.76
Rot. Bonds10

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

3-[[N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide (PubChem CID 111323980) has the molecular formula C20H34ClN5O and a molecular weight of 395.98 g/mol. Its IUPAC name is 3-[[N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[[N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
PubChem CID111323980
Molecular FormulaC20H34ClN5O
Molecular Weight395.98 g/mol
Exact Mass395.25
IUPAC Name3-[[N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
SMILESCCN/C(=N\CC(c1ccccc1Cl)N(CC)CC)NCCC(=O)N(C)C
InChIInChI=1S/C20H34ClN5O/c1-6-22-20(23-14-13-19(27)25(4)5)24-15-18(26(7-2)8-3)16-11-9-10-12-17(16)21/h9-12,18H,6-8,13-15H2,1-5H3,(H2,22,23,24)
InChIKeyBWBMUWNUCGYVGI-UHFFFAOYSA-N
XLogP2.76
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.98
LogP ≤ 52.76
H-Bond Donors ≤ 52
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-[[N'-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942298
4-acetyl-N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963414
2-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-1-propylguanidine
CID 111029196
3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111890739
3-[[N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941684
3-[[[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111323957
2-[[[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide
CID 111324022
2-[[[2-(2-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365671
3-[[N'-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111941927
2-[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111011119
3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 109493242
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111999455

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[[N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide (CID 111323980) is 3-[[N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[[N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[[N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide is CCN/C(=N\CC(c1ccccc1Cl)N(CC)CC)NCCC(=O)N(C)C.
What is the InChIKey of 3-[[N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide?
The InChIKey is BWBMUWNUCGYVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClN5O/c1-6-22-20(23-14-13-19(27)25(4)5)24-15-18(26(7-2)8-3)16-11-9-10-12-17(16)21/h9-12,18H,6-8,13-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 3-[[N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide?
3-[[N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide has a molecular weight of 395.98 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 111323980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).