N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

C15H21F3N4O — CID 111267445

IUPACN-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCCNC(=O)CN/C(=N/Cc1cccc(C(F)(F)F)c1)NCC
InChIInChI=1S/C15H21F3N4O/c1-3-19-13(23)10-22-14(20-4-2)21-9-11-6-5-7-12(8-11)15(16,17)18/h5-8H,3-4,9-10H2,1-2H3,(H,19,23)(H2,20,21,22)
InChIKeyQTOOXBJSDPGEKY-UHFFFAOYSA-N
MW330.35 g/mol
LogP1.90
Rot. Bonds6

About N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 111267445) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
PubChem CID111267445
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC NameN-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCCNC(=O)CN/C(=N/Cc1cccc(C(F)(F)F)c1)NCC
InChIInChI=1S/C15H21F3N4O/c1-3-19-13(23)10-22-14(20-4-2)21-9-11-6-5-7-12(8-11)15(16,17)18/h5-8H,3-4,9-10H2,1-2H3,(H,19,23)(H2,20,21,22)
InChIKeyQTOOXBJSDPGEKY-UHFFFAOYSA-N
XLogP1.90
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111268519
N-ethyl-2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111421175
N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111268302
N-[2-(ethylamino)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 9224353
1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111152142
N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111268454
N-ethyl-2-[3-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111267273
3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111268011
1-(cyclopropylmethyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267493
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111573883
3-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111267750
5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide
CID 111908389

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (CID 111267445) is N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is CCNC(=O)CN/C(=N/Cc1cccc(C(F)(F)F)c1)NCC.
What is the InChIKey of N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is QTOOXBJSDPGEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-3-19-13(23)10-22-14(20-4-2)21-9-11-6-5-7-12(8-11)15(16,17)18/h5-8H,3-4,9-10H2,1-2H3,(H,19,23)(H2,20,21,22).
What are the key properties of N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 330.35 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111267445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).