2-[[[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

C21H32FN5O2 — CID 110040007

IUPAC2-[[[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NC1CCN(Cc2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C21H32FN5O2/c1-5-10-23-21(24-14-20(28)26(2)3)25-17-8-11-27(12-9-17)15-16-6-7-19(29-4)18(22)13-16/h5-7,13,17H,1,8-12,14-15H2,2-4H3,(H2,23,24,25)
InChIKeyWLTAJEYTHYXASE-UHFFFAOYSA-N
MW405.52 g/mol
LogP1.61
Rot. Bonds8

About 2-[[[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110040007) has the molecular formula C21H32FN5O2 and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[[[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110040007
Molecular FormulaC21H32FN5O2
Molecular Weight405.52 g/mol
Exact Mass405.25
IUPAC Name2-[[[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NC1CCN(Cc2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C21H32FN5O2/c1-5-10-23-21(24-14-20(28)26(2)3)25-17-8-11-27(12-9-17)15-16-6-7-19(29-4)18(22)13-16/h5-7,13,17H,1,8-12,14-15H2,2-4H3,(H2,23,24,25)
InChIKeyWLTAJEYTHYXASE-UHFFFAOYSA-N
XLogP1.61
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110039981
N,N-dimethyl-2-[[[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 110039358
2-[[[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110039985
N,N-dimethyl-2-[[[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 110040913
2-[[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111367479
N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111991478
2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038844
N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111993491
2-[[butylamino-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111367492
2-[[(cyclopentylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110991974
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(4-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111229560
2-[[[(1-cyclopentylpiperidin-4-yl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039422

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110040007) is 2-[[[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is C=CCN/C(=N\CC(=O)N(C)C)NC1CCN(Cc2ccc(OC)c(F)c2)CC1.
What is the InChIKey of 2-[[[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is WLTAJEYTHYXASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN5O2/c1-5-10-23-21(24-14-20(28)26(2)3)25-17-8-11-27(12-9-17)15-16-6-7-19(29-4)18(22)13-16/h5-7,13,17H,1,8-12,14-15H2,2-4H3,(H2,23,24,25).
What are the key properties of 2-[[[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 405.52 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110040007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).