N-[4-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

C21H26F3IN4O — CID 111268108

IUPACN-[4-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCc1ccc(NC(C)=O)cc1.I
InChIInChI=1S/C21H25F3N4O.HI/c1-3-25-20(27-14-17-5-4-6-18(13-17)21(22,23)24)26-12-11-16-7-9-19(10-8-16)28-15(2)29;/h4-10,13H,3,11-12,14H2,1-2H3,(H,28,29)(H2,25,26,27);1H
InChIKeyNRAHJNGOYSOWRO-UHFFFAOYSA-N
MW534.36 g/mol
LogP4.58
Rot. Bonds7

About N-[4-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

N-[4-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 111268108) has the molecular formula C21H26F3IN4O and a molecular weight of 534.36 g/mol. Its IUPAC name is N-[4-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
PubChem CID111268108
Molecular FormulaC21H26F3IN4O
Molecular Weight534.36 g/mol
Exact Mass534.11
IUPAC NameN-[4-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCc1ccc(NC(C)=O)cc1.I
InChIInChI=1S/C21H25F3N4O.HI/c1-3-25-20(27-14-17-5-4-6-18(13-17)21(22,23)24)26-12-11-16-7-9-19(10-8-16)28-15(2)29;/h4-10,13H,3,11-12,14H2,1-2H3,(H,28,29)(H2,25,26,27);1H
InChIKeyNRAHJNGOYSOWRO-UHFFFAOYSA-N
XLogP4.58
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.36
LogP ≤ 54.58
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111268302
N-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111196932
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-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111267445
N-[4-[2-[[ethylamino-(2-phenylethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111136364
3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111268011
N-[4-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111267559
N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111267166
1-ethyl-2-[(3-sulfamoylphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295349
1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111770132
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111573883

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[4-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (CID 111268108) is N-[4-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[4-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[4-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCc1ccc(NC(C)=O)cc1.I.
What is the InChIKey of N-[4-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The InChIKey is NRAHJNGOYSOWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O.HI/c1-3-25-20(27-14-17-5-4-6-18(13-17)21(22,23)24)26-12-11-16-7-9-19(10-8-16)28-15(2)29;/h4-10,13H,3,11-12,14H2,1-2H3,(H,28,29)(H2,25,26,27);1H.
What are the key properties of N-[4-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
N-[4-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 534.36 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111268108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).