3-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide

C20H29F3N4O — CID 111687448

IUPAC3-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide
SMILESCCN/C(=N\CC1(c2cccc(C(F)(F)F)c2)CCC1)NCCC(=O)N(C)C
InChIInChI=1S/C20H29F3N4O/c1-4-24-18(25-12-9-17(28)27(2)3)26-14-19(10-6-11-19)15-7-5-8-16(13-15)20(21,22)23/h5,7-8,13H,4,6,9-12,14H2,1-3H3,(H2,24,25,26)
InChIKeyWMFJNVZJNBECJE-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.16
Rot. Bonds7

About 3-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide

3-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide (PubChem CID 111687448) has the molecular formula C20H29F3N4O and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide
PubChem CID111687448
Molecular FormulaC20H29F3N4O
Molecular Weight398.47 g/mol
Exact Mass398.23
IUPAC Name3-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide
SMILESCCN/C(=N\CC1(c2cccc(C(F)(F)F)c2)CCC1)NCCC(=O)N(C)C
InChIInChI=1S/C20H29F3N4O/c1-4-24-18(25-12-9-17(28)27(2)3)26-14-19(10-6-11-19)15-7-5-8-16(13-15)20(21,22)23/h5,7-8,13H,4,6,9-12,14H2,1-3H3,(H2,24,25,26)
InChIKeyWMFJNVZJNBECJE-UHFFFAOYSA-N
XLogP3.16
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
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

1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111987671
1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111987670
N,N-dimethyl-3-[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]propanamide
CID 111687338
1-ethyl-3-(3-methylsulfonylpropyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111687281
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111687496
3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111268011
1-ethyl-3-propyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 111227250
2-[[ethylamino-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111365303
3-[2-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633963
2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111687416
N-cyclopropyl-2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111687417
3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111855237

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide (CID 111687448) is 3-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide is CCN/C(=N\CC1(c2cccc(C(F)(F)F)c2)CCC1)NCCC(=O)N(C)C.
What is the InChIKey of 3-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide?
The InChIKey is WMFJNVZJNBECJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O/c1-4-24-18(25-12-9-17(28)27(2)3)26-14-19(10-6-11-19)15-7-5-8-16(13-15)20(21,22)23/h5,7-8,13H,4,6,9-12,14H2,1-3H3,(H2,24,25,26).
What are the key properties of 3-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide?
3-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide has a molecular weight of 398.47 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 111687448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).