2-[[[1-(2,4-difluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H32F2IN5O2 — CID 111323785

IUPAC2-[[[1-(2,4-difluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(N/C(=N/CC(=O)N(C)C)NCCCN1CCOCC1)c1ccc(F)cc1F.I
InChIInChI=1S/C20H31F2N5O2.HI/c1-15(17-6-5-16(21)13-18(17)22)25-20(24-14-19(28)26(2)3)23-7-4-8-27-9-11-29-12-10-27;/h5-6,13,15H,4,7-12,14H2,1-3H3,(H2,23,24,25);1H
InChIKeyDTJOFNSISCLNFB-UHFFFAOYSA-N
MW539.41 g/mol
LogP1.99
Rot. Bonds8

About 2-[[[1-(2,4-difluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[1-(2,4-difluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111323785) has the molecular formula C20H32F2IN5O2 and a molecular weight of 539.41 g/mol. Its IUPAC name is 2-[[[1-(2,4-difluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[1-(2,4-difluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111323785
Molecular FormulaC20H32F2IN5O2
Molecular Weight539.41 g/mol
Exact Mass539.16
IUPAC Name2-[[[1-(2,4-difluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(N/C(=N/CC(=O)N(C)C)NCCCN1CCOCC1)c1ccc(F)cc1F.I
InChIInChI=1S/C20H31F2N5O2.HI/c1-15(17-6-5-16(21)13-18(17)22)25-20(24-14-19(28)26(2)3)23-7-4-8-27-9-11-29-12-10-27;/h5-6,13,15H,4,7-12,14H2,1-3H3,(H2,23,24,25);1H
InChIKeyDTJOFNSISCLNFB-UHFFFAOYSA-N
XLogP1.99
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[[1-(2,4-dichlorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111310646
1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)urea
CID 99638302
2-[[[2-(3-fluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365117
2-[[[2-(3-fluorophenoxy)propylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111503408
2-[[[1-(2,4-difluorophenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111542423
1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111323690
2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111547780
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110042682
2-[[(5,5-dimethylhexan-2-ylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043891
2-[[[2-(6-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111364225
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide
CID 110042683
2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049195

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(2,4-difluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[1-(2,4-difluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111323785) is 2-[[[1-(2,4-difluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[1-(2,4-difluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[1-(2,4-difluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC(N/C(=N/CC(=O)N(C)C)NCCCN1CCOCC1)c1ccc(F)cc1F.I.
What is the InChIKey of 2-[[[1-(2,4-difluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is DTJOFNSISCLNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2N5O2.HI/c1-15(17-6-5-16(21)13-18(17)22)25-20(24-14-19(28)26(2)3)23-7-4-8-27-9-11-29-12-10-27;/h5-6,13,15H,4,7-12,14H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-[[[1-(2,4-difluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[1-(2,4-difluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 539.41 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(2,4-difluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111323785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).