2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

C21H27ClFN5O2 — CID 110061382

IUPAC2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccco1)NC1CCN(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C21H27ClFN5O2/c1-27(2)20(29)13-25-21(24-9-7-17-4-3-11-30-17)26-15-8-10-28(14-15)16-5-6-19(23)18(22)12-16/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H2,24,25,26)
InChIKeyZBEWKHIVPBFLGA-UHFFFAOYSA-N
MW435.93 g/mol
LogP2.52
Rot. Bonds7

About 2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110061382) has the molecular formula C21H27ClFN5O2 and a molecular weight of 435.93 g/mol. Its IUPAC name is 2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110061382
Molecular FormulaC21H27ClFN5O2
Molecular Weight435.93 g/mol
Exact Mass435.18
IUPAC Name2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccco1)NC1CCN(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C21H27ClFN5O2/c1-27(2)20(29)13-25-21(24-9-7-17-4-3-11-30-17)26-15-8-10-28(14-15)16-5-6-19(23)18(22)12-16/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H2,24,25,26)
InChIKeyZBEWKHIVPBFLGA-UHFFFAOYSA-N
XLogP2.52
TPSA73.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 52.52
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'}

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Related Compounds

2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110058669
2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049763
2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049692
2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049336
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111354056
2-[[[2-(furan-2-yl)ethylamino]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907088
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110057228
2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110059736
2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049345
1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110061358
2-[[(cyclopent-3-en-1-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110059657
2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049680

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (CID 110061382) is 2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NCCc1ccco1)NC1CCN(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is ZBEWKHIVPBFLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN5O2/c1-27(2)20(29)13-25-21(24-9-7-17-4-3-11-30-17)26-15-8-10-28(14-15)16-5-6-19(23)18(22)12-16/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 435.93 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110061382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).