N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide

C17H26FIN4O — CID 111638687

IUPACN-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCNC(=O)C/N=C(\NCC)NCC1(c2cccc(F)c2)CC1.I
InChIInChI=1S/C17H25FN4O.HI/c1-3-19-15(23)11-21-16(20-4-2)22-12-17(8-9-17)13-6-5-7-14(18)10-13;/h5-7,10H,3-4,8-9,11-12H2,1-2H3,(H,19,23)(H2,20,21,22);1H
InChIKeyKASUVFDUVIRKNP-UHFFFAOYSA-N
MW448.32 g/mol
LogP2.17
Rot. Bonds7

About N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide

N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111638687) has the molecular formula C17H26FIN4O and a molecular weight of 448.32 g/mol. Its IUPAC name is N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID111638687
Molecular FormulaC17H26FIN4O
Molecular Weight448.32 g/mol
Exact Mass448.11
IUPAC NameN-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCNC(=O)C/N=C(\NCC)NCC1(c2cccc(F)c2)CC1.I
InChIInChI=1S/C17H25FN4O.HI/c1-3-19-15(23)11-21-16(20-4-2)22-12-17(8-9-17)13-6-5-7-14(18)10-13;/h5-7,10H,3-4,8-9,11-12H2,1-2H3,(H,19,23)(H2,20,21,22);1H
InChIKeyKASUVFDUVIRKNP-UHFFFAOYSA-N
XLogP2.17
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 52.17
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-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide
CID 111638688
N-cyclohexyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide
CID 111638506
N-ethyl-2-[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]acetamide
CID 111855792
3-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111639087
2-[[ethylamino-[[1-(3-fluorophenyl)cyclohexyl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111364683
3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111638286
2-[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111640297
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111638706
2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111639283
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111639443
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 109404138
2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide
CID 111572757

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide (CID 111638687) is N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide is CCNC(=O)C/N=C(\NCC)NCC1(c2cccc(F)c2)CC1.I.
What is the InChIKey of N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is KASUVFDUVIRKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O.HI/c1-3-19-15(23)11-21-16(20-4-2)22-12-17(8-9-17)13-6-5-7-14(18)10-13;/h5-7,10H,3-4,8-9,11-12H2,1-2H3,(H,19,23)(H2,20,21,22);1H.
What are the key properties of N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide?
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 448.32 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111638687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).