N-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

C18H28F3IN4O2 — CID 111385297

IUPACN-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C18H27F3N4O2.HI/c1-5-22-16(24-11-15(26)25-17(2,3)4)23-10-13-6-8-14(9-7-13)27-12-18(19,20)21;/h6-9H,5,10-12H2,1-4H3,(H,25,26)(H2,22,23,24);1H
InChIKeyMWTTUZIOXZSAKR-UHFFFAOYSA-N
MW516.35 g/mol
LogP3.22
Rot. Bonds7

About N-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111385297) has the molecular formula C18H28F3IN4O2 and a molecular weight of 516.35 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111385297
Molecular FormulaC18H28F3IN4O2
Molecular Weight516.35 g/mol
Exact Mass516.12
IUPAC NameN-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C18H27F3N4O2.HI/c1-5-22-16(24-11-15(26)25-17(2,3)4)23-10-13-6-8-14(9-7-13)27-12-18(19,20)21;/h6-9H,5,10-12H2,1-4H3,(H,25,26)(H2,22,23,24);1H
InChIKeyMWTTUZIOXZSAKR-UHFFFAOYSA-N
XLogP3.22
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.35
LogP ≤ 53.22
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[[N-ethyl-N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111382646
2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365748
N-tert-butyl-2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111384400
2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 111871131
2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111871388
2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111750012
2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111750013
ethyl 4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111382880
N-tert-butyl-2-[[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383619
tert-butyl N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111872665
3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111871351
1-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111870920

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111385297) is N-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is CCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCC(=O)NC(C)(C)C.I.
What is the InChIKey of N-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is MWTTUZIOXZSAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2.HI/c1-5-22-16(24-11-15(26)25-17(2,3)4)23-10-13-6-8-14(9-7-13)27-12-18(19,20)21;/h6-9H,5,10-12H2,1-4H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of N-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 516.35 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111385297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).