2-[[[2-(2-fluorophenoxy)butylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide

C22H36FN5O3 — CID 111968977

IUPAC2-[[[2-(2-fluorophenoxy)butylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(CN/C(=N/CC(=O)N(C)C)NCCCN1CCOCC1)Oc1ccccc1F
InChIInChI=1S/C22H36FN5O3/c1-4-18(31-20-9-6-5-8-19(20)23)16-25-22(26-17-21(29)27(2)3)24-10-7-11-28-12-14-30-15-13-28/h5-6,8-9,18H,4,7,10-17H2,1-3H3,(H2,24,25,26)
InChIKeyQNRXREXXVRGZMA-UHFFFAOYSA-N
MW437.56 g/mol
LogP1.33
Rot. Bonds11

About 2-[[[2-(2-fluorophenoxy)butylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[2-(2-fluorophenoxy)butylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111968977) has the molecular formula C22H36FN5O3 and a molecular weight of 437.56 g/mol. Its IUPAC name is 2-[[[2-(2-fluorophenoxy)butylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[2-(2-fluorophenoxy)butylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111968977
Molecular FormulaC22H36FN5O3
Molecular Weight437.56 g/mol
Exact Mass437.28
IUPAC Name2-[[[2-(2-fluorophenoxy)butylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(CN/C(=N/CC(=O)N(C)C)NCCCN1CCOCC1)Oc1ccccc1F
InChIInChI=1S/C22H36FN5O3/c1-4-18(31-20-9-6-5-8-19(20)23)16-25-22(26-17-21(29)27(2)3)24-10-7-11-28-12-14-30-15-13-28/h5-6,8-9,18H,4,7,10-17H2,1-3H3,(H2,24,25,26)
InChIKeyQNRXREXXVRGZMA-UHFFFAOYSA-N
XLogP1.33
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[[(3-ethoxypropylamino)-[2-(2-fluorophenoxy)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111968988
2-[[[2-(2-methoxyphenoxy)propylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111503397
2-[[[2-(3-fluorophenoxy)propylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111503408
2-[[[2-(3-fluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365117
2-[[(hexylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111161106
2-[[[1-(2,4-difluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111323785
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide
CID 111557855
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 111351068
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111557854
2-[[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111304890
2-[[N'-[(2-ethoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364398
N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 111603896

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2-fluorophenoxy)butylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[2-(2-fluorophenoxy)butylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111968977) is 2-[[[2-(2-fluorophenoxy)butylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[2-(2-fluorophenoxy)butylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[2-(2-fluorophenoxy)butylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide is CCC(CN/C(=N/CC(=O)N(C)C)NCCCN1CCOCC1)Oc1ccccc1F.
What is the InChIKey of 2-[[[2-(2-fluorophenoxy)butylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is QNRXREXXVRGZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FN5O3/c1-4-18(31-20-9-6-5-8-19(20)23)16-25-22(26-17-21(29)27(2)3)24-10-7-11-28-12-14-30-15-13-28/h5-6,8-9,18H,4,7,10-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[[[2-(2-fluorophenoxy)butylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[2-(2-fluorophenoxy)butylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 437.56 g/mol, XLogP of 1.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2-fluorophenoxy)butylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111968977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).