2-[[butylamino-[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide

C19H29F2N5O — CID 110045271

IUPAC2-[[butylamino-[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NC1CCN(c2c(F)cccc2F)C1
InChIInChI=1S/C19H29F2N5O/c1-4-5-10-22-19(23-12-17(27)25(2)3)24-14-9-11-26(13-14)18-15(20)7-6-8-16(18)21/h6-8,14H,4-5,9-13H2,1-3H3,(H2,22,23,24)
InChIKeyGOHVDXWLZLRUHR-UHFFFAOYSA-N
MW381.47 g/mol
LogP1.97
Rot. Bonds7

About 2-[[butylamino-[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide

2-[[butylamino-[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110045271) has the molecular formula C19H29F2N5O and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[[butylamino-[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[butylamino-[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110045271
Molecular FormulaC19H29F2N5O
Molecular Weight381.47 g/mol
Exact Mass381.23
IUPAC Name2-[[butylamino-[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NC1CCN(c2c(F)cccc2F)C1
InChIInChI=1S/C19H29F2N5O/c1-4-5-10-22-19(23-12-17(27)25(2)3)24-14-9-11-26(13-14)18-15(20)7-6-8-16(18)21/h6-8,14H,4-5,9-13H2,1-3H3,(H2,22,23,24)
InChIKeyGOHVDXWLZLRUHR-UHFFFAOYSA-N
XLogP1.97
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045282
2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045280
2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110045309
2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045308
N,N-dimethyl-2-[[[(1-phenylpyrrolidin-3-yl)amino]-(propylamino)methylidene]amino]acetamide
CID 110040251
N,N-dimethyl-2-[[[(1-phenylpyrrolidin-3-yl)amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110040250
2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049692
2-[[butylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110041290
2-[[butylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041289
2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045494
2-[[butylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111019180
N,N-dimethyl-2-[[propylamino-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
CID 110039147

Frequently Asked Questions

What is the IUPAC name of 2-[[butylamino-[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[butylamino-[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide (CID 110045271) is 2-[[butylamino-[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[butylamino-[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[butylamino-[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide is CCCCN/C(=N\CC(=O)N(C)C)NC1CCN(c2c(F)cccc2F)C1.
What is the InChIKey of 2-[[butylamino-[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is GOHVDXWLZLRUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N5O/c1-4-5-10-22-19(23-12-17(27)25(2)3)24-14-9-11-26(13-14)18-15(20)7-6-8-16(18)21/h6-8,14H,4-5,9-13H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[[butylamino-[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
2-[[butylamino-[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 381.47 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butylamino-[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110045271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).