N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide

C19H29F3N4O2 — CID 111010527

IUPACN,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\Cc1ccccc1OCC(F)(F)F)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C19H29F3N4O2/c1-5-23-18(25(4)13-17(27)26(6-2)7-3)24-12-15-10-8-9-11-16(15)28-14-19(20,21)22/h8-11H,5-7,12-14H2,1-4H3,(H,23,24)
InChIKeyCIOFDSITRKTISW-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.89
Rot. Bonds9

About N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide

N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide (PubChem CID 111010527) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide
PubChem CID111010527
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\Cc1ccccc1OCC(F)(F)F)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C19H29F3N4O2/c1-5-23-18(25(4)13-17(27)26(6-2)7-3)24-12-15-10-8-9-11-16(15)28-14-19(20,21)22/h8-11H,5-7,12-14H2,1-4H3,(H,23,24)
InChIKeyCIOFDSITRKTISW-UHFFFAOYSA-N
XLogP2.89
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
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

N,N-diethyl-2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010173
N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009222
2-[[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009237
N,N-diethyl-2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111009169
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-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111009529
N,N-diethyl-2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009230
N,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009698
1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111225683
N,N-diethyl-2-[[N-ethyl-N'-(isoquinolin-1-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009600
2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111983673
N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010475

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide (CID 111010527) is N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide is CCN/C(=N\Cc1ccccc1OCC(F)(F)F)N(C)CC(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide?
The InChIKey is CIOFDSITRKTISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-5-23-18(25(4)13-17(27)26(6-2)7-3)24-12-15-10-8-9-11-16(15)28-14-19(20,21)22/h8-11H,5-7,12-14H2,1-4H3,(H,23,24).
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide?
N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide has a molecular weight of 402.46 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide is sourced from PubChem (CID 111010527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).