N-cyclopropyl-2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]acetamide;hydroiodide

C20H28F3IN4O — CID 111687417

IUPACN-cyclopropyl-2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC1CC1)NCC1(c2cccc(C(F)(F)F)c2)CCC1.I
InChIInChI=1S/C20H27F3N4O.HI/c1-2-24-18(25-12-17(28)27-16-7-8-16)26-13-19(9-4-10-19)14-5-3-6-15(11-14)20(21,22)23;/h3,5-6,11,16H,2,4,7-10,12-13H2,1H3,(H,27,28)(H2,24,25,26);1H
InChIKeyNFACUGAARAIUHP-UHFFFAOYSA-N
MW524.37 g/mol
LogP3.58
Rot. Bonds7

About N-cyclopropyl-2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]acetamide;hydroiodide

N-cyclopropyl-2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111687417) has the molecular formula C20H28F3IN4O and a molecular weight of 524.37 g/mol. Its IUPAC name is N-cyclopropyl-2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID111687417
Molecular FormulaC20H28F3IN4O
Molecular Weight524.37 g/mol
Exact Mass524.13
IUPAC NameN-cyclopropyl-2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC1CC1)NCC1(c2cccc(C(F)(F)F)c2)CCC1.I
InChIInChI=1S/C20H27F3N4O.HI/c1-2-24-18(25-12-17(28)27-16-7-8-16)26-13-19(9-4-10-19)14-5-3-6-15(11-14)20(21,22)23;/h3,5-6,11,16H,2,4,7-10,12-13H2,1H3,(H,27,28)(H2,24,25,26);1H
InChIKeyNFACUGAARAIUHP-UHFFFAOYSA-N
XLogP3.58
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.37
LogP ≤ 53.58
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

2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111687416
N-cyclopropyl-2-[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]acetamide
CID 111852544
2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide
CID 111572757
N-cyclohexyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide
CID 111638506
2-[[ethylamino-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111365303
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111638687
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide
CID 111638688
1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111987670
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111687456
N-[2-oxo-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]ethyl]propanamide
CID 71998503
1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 110934549
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111687396

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-cyclopropyl-2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]acetamide;hydroiodide (CID 111687417) is N-cyclopropyl-2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC1CC1)NCC1(c2cccc(C(F)(F)F)c2)CCC1.I.
What is the InChIKey of N-cyclopropyl-2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is NFACUGAARAIUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O.HI/c1-2-24-18(25-12-17(28)27-16-7-8-16)26-13-19(9-4-10-19)14-5-3-6-15(11-14)20(21,22)23;/h3,5-6,11,16H,2,4,7-10,12-13H2,1H3,(H,27,28)(H2,24,25,26);1H.
What are the key properties of N-cyclopropyl-2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]acetamide;hydroiodide?
N-cyclopropyl-2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 524.37 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111687417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).