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

C18H29F3IN5O2 — CID 111009222

IUPACN,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C18H28F3N5O2.HI/c1-5-22-17(25(4)12-16(27)26(6-2)7-3)24-11-14-8-9-23-15(10-14)28-13-18(19,20)21;/h8-10H,5-7,11-13H2,1-4H3,(H,22,24);1H
InChIKeyIMILWBPZXOEJBL-UHFFFAOYSA-N
MW531.36 g/mol
LogP2.91
Rot. Bonds9

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

N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111009222) has the molecular formula C18H29F3IN5O2 and a molecular weight of 531.36 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID111009222
Molecular FormulaC18H29F3IN5O2
Molecular Weight531.36 g/mol
Exact Mass531.13
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C18H28F3N5O2.HI/c1-5-22-17(25(4)12-16(27)26(6-2)7-3)24-11-14-8-9-23-15(10-14)28-13-18(19,20)21;/h8-10H,5-7,11-13H2,1-4H3,(H,22,24);1H
InChIKeyIMILWBPZXOEJBL-UHFFFAOYSA-N
XLogP2.91
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.36
LogP ≤ 52.91
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2-[[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111009789
N,N-diethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010000
N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111010527
N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010475
2-[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010494
N,N-diethyl-2-[[N-ethyl-N'-(isoquinolin-1-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009600
2-[[N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009309
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
N,N-diethyl-2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009895
2-[[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009237
N,N-diethyl-2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-methylamino]acetamide
CID 111009757

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111009222) is N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is CCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)N(C)CC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is IMILWBPZXOEJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5O2.HI/c1-5-22-17(25(4)12-16(27)26(6-2)7-3)24-11-14-8-9-23-15(10-14)28-13-18(19,20)21;/h8-10H,5-7,11-13H2,1-4H3,(H,22,24);1H.
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 531.36 g/mol, XLogP of 2.91, 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-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111009222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).