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

C20H29ClFN5O — CID 110049336

IUPAC2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NC1CCCC1)NC1CCN(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C20H29ClFN5O/c1-26(2)19(28)12-23-20(24-14-5-3-4-6-14)25-15-9-10-27(13-15)16-7-8-17(21)18(22)11-16/h7-8,11,14-15H,3-6,9-10,12-13H2,1-2H3,(H2,23,24,25)
InChIKeyZTJWHOHDXUADMH-UHFFFAOYSA-N
MW409.94 g/mol
LogP2.62
Rot. Bonds5

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

2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110049336) has the molecular formula C20H29ClFN5O and a molecular weight of 409.94 g/mol. Its IUPAC name is 2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110049336
Molecular FormulaC20H29ClFN5O
Molecular Weight409.94 g/mol
Exact Mass409.20
IUPAC Name2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NC1CCCC1)NC1CCN(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C20H29ClFN5O/c1-26(2)19(28)12-23-20(24-14-5-3-4-6-14)25-15-9-10-27(13-15)16-7-8-17(21)18(22)11-16/h7-8,11,14-15H,3-6,9-10,12-13H2,1-2H3,(H2,23,24,25)
InChIKeyZTJWHOHDXUADMH-UHFFFAOYSA-N
XLogP2.62
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049345
2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049763
2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110061382
2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049692
2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049680
4-N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide
CID 138996052
3-[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid
CID 122066406
2-[[(cyclopentylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119116690
2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110043259
2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043272
N,N-dimethyl-2-[[[(1-phenylpyrrolidin-3-yl)amino]-(propylamino)methylidene]amino]acetamide
CID 110040251
2-[[(cyclohexylamino)-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110041658

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110049336) is 2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NC1CCCC1)NC1CCN(c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is ZTJWHOHDXUADMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClFN5O/c1-26(2)19(28)12-23-20(24-14-5-3-4-6-14)25-15-9-10-27(13-15)16-7-8-17(21)18(22)11-16/h7-8,11,14-15H,3-6,9-10,12-13H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 409.94 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110049336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).