2-[[N'-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide

C22H36ClN5O2 — CID 111010211

IUPAC2-[[N'-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
SMILESCCN/C(=N\CC(c1cccc(Cl)c1)N1CCOCC1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C22H36ClN5O2/c1-5-24-22(26(4)17-21(29)27(6-2)7-3)25-16-20(28-11-13-30-14-12-28)18-9-8-10-19(23)15-18/h8-10,15,20H,5-7,11-14,16-17H2,1-4H3,(H,24,25)
InChIKeyMJWRJUSGOFWJMC-UHFFFAOYSA-N
MW438.02 g/mol
LogP2.48
Rot. Bonds9

About 2-[[N'-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide

2-[[N'-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide (PubChem CID 111010211) has the molecular formula C22H36ClN5O2 and a molecular weight of 438.02 g/mol. Its IUPAC name is 2-[[N'-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[N'-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
PubChem CID111010211
Molecular FormulaC22H36ClN5O2
Molecular Weight438.02 g/mol
Exact Mass437.26
IUPAC Name2-[[N'-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
SMILESCCN/C(=N\CC(c1cccc(Cl)c1)N1CCOCC1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C22H36ClN5O2/c1-5-24-22(26(4)17-21(29)27(6-2)7-3)25-16-20(28-11-13-30-14-12-28)18-9-8-10-19(23)15-18/h8-10,15,20H,5-7,11-14,16-17H2,1-4H3,(H,24,25)
InChIKeyMJWRJUSGOFWJMC-UHFFFAOYSA-N
XLogP2.48
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.02
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N,N-diethyl-2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]carbamimidoyl]-methylamino]acetamide
CID 111009549
2-[[N'-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009387
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423164
1-tert-butyl-2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine
CID 110966652
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111849199
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111224339
1-butyl-3-ethyl-1-methyl-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111158470
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111944194
2-[[N'-[2-(dimethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009883
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629465
3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383594
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111143681

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
The IUPAC name of 2-[[N'-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide (CID 111010211) is 2-[[N'-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[N'-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
The canonical SMILES for 2-[[N'-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide is CCN/C(=N\CC(c1cccc(Cl)c1)N1CCOCC1)N(C)CC(=O)N(CC)CC.
What is the InChIKey of 2-[[N'-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
The InChIKey is MJWRJUSGOFWJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36ClN5O2/c1-5-24-22(26(4)17-21(29)27(6-2)7-3)25-16-20(28-11-13-30-14-12-28)18-9-8-10-19(23)15-18/h8-10,15,20H,5-7,11-14,16-17H2,1-4H3,(H,24,25).
What are the key properties of 2-[[N'-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
2-[[N'-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide has a molecular weight of 438.02 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide is sourced from PubChem (CID 111010211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).