2-[[[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

C20H29F2N5O2 — CID 110042256

IUPAC2-[[[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NC1CCCN(c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C20H29F2N5O2/c1-4-11-23-20(24-13-18(28)26(2)3)25-15-6-5-12-27(14-15)16-7-9-17(10-8-16)29-19(21)22/h4,7-10,15,19H,1,5-6,11-14H2,2-3H3,(H2,23,24,25)
InChIKeyBQISJNZZTQDCFX-UHFFFAOYSA-N
MW409.48 g/mol
LogP2.07
Rot. Bonds8

About 2-[[[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110042256) has the molecular formula C20H29F2N5O2 and a molecular weight of 409.48 g/mol. Its IUPAC name is 2-[[[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110042256
Molecular FormulaC20H29F2N5O2
Molecular Weight409.48 g/mol
Exact Mass409.23
IUPAC Name2-[[[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NC1CCCN(c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C20H29F2N5O2/c1-4-11-23-20(24-13-18(28)26(2)3)25-15-6-5-12-27(14-15)16-7-9-17(10-8-16)29-19(21)22/h4,7-10,15,19H,1,5-6,11-14H2,2-3H3,(H2,23,24,25)
InChIKeyBQISJNZZTQDCFX-UHFFFAOYSA-N
XLogP2.07
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111921402
N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110042103
2-[[(cyclopentylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110991975
2-[[(cyclopentylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110991974
N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2-methylsulfanylacetamide
CID 71994057
N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide
CID 110042124
2-[[butylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110041290
2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049680
N,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110041497
2-[[butylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041289
2-[[[[1-(3-methoxyphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041319
tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]pyrrolidine-1-carboxylate
CID 111908659

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110042256) is 2-[[[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is C=CCN/C(=N\CC(=O)N(C)C)NC1CCCN(c2ccc(OC(F)F)cc2)C1.
What is the InChIKey of 2-[[[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is BQISJNZZTQDCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N5O2/c1-4-11-23-20(24-13-18(28)26(2)3)25-15-6-5-12-27(14-15)16-7-9-17(10-8-16)29-19(21)22/h4,7-10,15,19H,1,5-6,11-14H2,2-3H3,(H2,23,24,25).
What are the key properties of 2-[[[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 409.48 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110042256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).