N,N-diethyl-2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]carbamimidoyl]-methylamino]acetamide

C22H36FN5O2 — CID 111009549

IUPACN,N-diethyl-2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\CC(c1cccc(F)c1)N1CCOCC1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C22H36FN5O2/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)
InChIKeyBDILWMKREAZBDZ-UHFFFAOYSA-N
MW421.56 g/mol
LogP1.96
Rot. Bonds9

About N,N-diethyl-2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]carbamimidoyl]-methylamino]acetamide

N,N-diethyl-2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]carbamimidoyl]-methylamino]acetamide (PubChem CID 111009549) has the molecular formula C22H36FN5O2 and a molecular weight of 421.56 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]carbamimidoyl]-methylamino]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]carbamimidoyl]-methylamino]acetamide
PubChem CID111009549
Molecular FormulaC22H36FN5O2
Molecular Weight421.56 g/mol
Exact Mass421.29
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\CC(c1cccc(F)c1)N1CCOCC1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C22H36FN5O2/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)
InChIKeyBDILWMKREAZBDZ-UHFFFAOYSA-N
XLogP1.96
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.96
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

2-[[N'-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111010211
2-[[N'-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009387
3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383594
1-cyclopropyl-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 110988194
N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010475
3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1,1-dimethylguanidine
CID 111311774
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111286179
N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-methylpiperidine-1-carboximidamide
CID 111210947
1-butyl-3-ethyl-1-methyl-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111158470
2-[[N'-[2-(dimethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009883
1-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236076
1-[(2R)-2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methylprop-2-enyl)urea
CID 99702436

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]carbamimidoyl]-methylamino]acetamide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]carbamimidoyl]-methylamino]acetamide (CID 111009549) is N,N-diethyl-2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]carbamimidoyl]-methylamino]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]carbamimidoyl]-methylamino]acetamide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]carbamimidoyl]-methylamino]acetamide is CCN/C(=N\CC(c1cccc(F)c1)N1CCOCC1)N(C)CC(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]carbamimidoyl]-methylamino]acetamide?
The InChIKey is BDILWMKREAZBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FN5O2/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 N,N-diethyl-2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]carbamimidoyl]-methylamino]acetamide?
N,N-diethyl-2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]carbamimidoyl]-methylamino]acetamide has a molecular weight of 421.56 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]carbamimidoyl]-methylamino]acetamide is sourced from PubChem (CID 111009549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).