N-ethyl-2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

C19H29F3N4O2 — CID 111694670

IUPACN-ethyl-2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCCNC(=O)CN/C(=N/Cc1ccc(OC(C)(C)C)cc1C(F)(F)F)NCC
InChIInChI=1S/C19H29F3N4O2/c1-6-23-16(27)12-26-17(24-7-2)25-11-13-8-9-14(28-18(3,4)5)10-15(13)19(20,21)22/h8-10H,6-7,11-12H2,1-5H3,(H,23,27)(H2,24,25,26)
InChIKeyHFQJFNFUULHCSC-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.07
Rot. Bonds7

About N-ethyl-2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

N-ethyl-2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 111694670) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-ethyl-2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
PubChem CID111694670
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC NameN-ethyl-2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCCNC(=O)CN/C(=N/Cc1ccc(OC(C)(C)C)cc1C(F)(F)F)NCC
InChIInChI=1S/C19H29F3N4O2/c1-6-23-16(27)12-26-17(24-7-2)25-11-13-8-9-14(28-18(3,4)5)10-15(13)19(20,21)22/h8-10H,6-7,11-12H2,1-5H3,(H,23,27)(H2,24,25,26)
InChIKeyHFQJFNFUULHCSC-UHFFFAOYSA-N
XLogP3.07
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.07
H-Bond Donors ≤ 53
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

2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111694755
2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111499641
N-ethyl-2-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111889486
1-ethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111694636
1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111694800
1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981830
1,1-diethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111821952
N-ethyl-2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111421175
1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111629438
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111937906
N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111267445
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111889734

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-ethyl-2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (CID 111694670) is N-ethyl-2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-ethyl-2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-ethyl-2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is CCNC(=O)CN/C(=N/Cc1ccc(OC(C)(C)C)cc1C(F)(F)F)NCC.
What is the InChIKey of N-ethyl-2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is HFQJFNFUULHCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-6-23-16(27)12-26-17(24-7-2)25-11-13-8-9-14(28-18(3,4)5)10-15(13)19(20,21)22/h8-10H,6-7,11-12H2,1-5H3,(H,23,27)(H2,24,25,26).
What are the key properties of N-ethyl-2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
N-ethyl-2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 402.46 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111694670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).