2-[[[4-(2-fluorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H29FIN5O — CID 119139865

IUPAC2-[[[4-(2-fluorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(C)N/C(=N\CC(=O)N(C)C)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C18H28FN5O.HI/c1-14(2)21-18(20-13-17(25)22(3)4)24-11-9-23(10-12-24)16-8-6-5-7-15(16)19;/h5-8,14H,9-13H2,1-4H3,(H,20,21);1H
InChIKeyHVKKCNHJATUWBQ-UHFFFAOYSA-N
MW477.37 g/mol
LogP2.01
Rot. Bonds4

About 2-[[[4-(2-fluorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[4-(2-fluorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 119139865) has the molecular formula C18H29FIN5O and a molecular weight of 477.37 g/mol. Its IUPAC name is 2-[[[4-(2-fluorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[4-(2-fluorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID119139865
Molecular FormulaC18H29FIN5O
Molecular Weight477.37 g/mol
Exact Mass477.14
IUPAC Name2-[[[4-(2-fluorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(C)N/C(=N\CC(=O)N(C)C)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C18H28FN5O.HI/c1-14(2)21-18(20-13-17(25)22(3)4)24-11-9-23(10-12-24)16-8-6-5-7-15(16)19;/h5-8,14H,9-13H2,1-4H3,(H,20,21);1H
InChIKeyHVKKCNHJATUWBQ-UHFFFAOYSA-N
XLogP2.01
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
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

2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111148671
2-[[[4-(2-fluorophenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110053311
2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119139890
3-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N,N-dimethylpropanamide
CID 111148259
4-(2-fluorophenyl)-N,N-dimethylpiperazine-1-carboxamide
CID 3757399
2-[[(butan-2-ylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037524
4-(2-fluorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide
CID 2459541
N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 4069653
2-[[[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111177318
2-[[(cyclopentylamino)-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110037277
2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 110961763
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 109144516

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(2-fluorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[4-(2-fluorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 119139865) is 2-[[[4-(2-fluorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[4-(2-fluorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[4-(2-fluorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC(C)N/C(=N\CC(=O)N(C)C)N1CCN(c2ccccc2F)CC1.I.
What is the InChIKey of 2-[[[4-(2-fluorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is HVKKCNHJATUWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN5O.HI/c1-14(2)21-18(20-13-17(25)22(3)4)24-11-9-23(10-12-24)16-8-6-5-7-15(16)19;/h5-8,14H,9-13H2,1-4H3,(H,20,21);1H.
What are the key properties of 2-[[[4-(2-fluorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[4-(2-fluorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 477.37 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(2-fluorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 119139865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).