N,N-diethyl-2-[[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide

C22H30FN5O2 — CID 111009789

IUPACN,N-diethyl-2-[[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C22H30FN5O2/c1-5-24-22(27(4)16-21(29)28(6-2)7-3)26-15-17-12-13-25-20(14-17)30-19-10-8-18(23)9-11-19/h8-14H,5-7,15-16H2,1-4H3,(H,24,26)
InChIKeyHHXSKQVAUMITTD-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.28
Rot. Bonds9

About N,N-diethyl-2-[[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide

N,N-diethyl-2-[[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide (PubChem CID 111009789) has the molecular formula C22H30FN5O2 and a molecular weight of 415.51 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide
PubChem CID111009789
Molecular FormulaC22H30FN5O2
Molecular Weight415.51 g/mol
Exact Mass415.24
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C22H30FN5O2/c1-5-24-22(27(4)16-21(29)28(6-2)7-3)26-15-17-12-13-25-20(14-17)30-19-10-8-18(23)9-11-19/h8-14H,5-7,15-16H2,1-4H3,(H,24,26)
InChIKeyHHXSKQVAUMITTD-UHFFFAOYSA-N
XLogP3.28
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.28
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-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009222
N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010475
N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 110955872
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylpropyl)guanidine
CID 111179128
2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111983673
N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009265
2-[[N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009309
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111345689
2-[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010494
ethyl 1-[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155978
N,N-diethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010000
N,N-diethyl-2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009895

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide (CID 111009789) is N,N-diethyl-2-[[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide is CCN/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)N(C)CC(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide?
The InChIKey is HHXSKQVAUMITTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O2/c1-5-24-22(27(4)16-21(29)28(6-2)7-3)26-15-17-12-13-25-20(14-17)30-19-10-8-18(23)9-11-19/h8-14H,5-7,15-16H2,1-4H3,(H,24,26).
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide?
N,N-diethyl-2-[[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide has a molecular weight of 415.51 g/mol, XLogP of 3.28, 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-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide is sourced from PubChem (CID 111009789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).