2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide

C22H35ClN6O — CID 110043259

IUPAC2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCN1CCCC1CN/C(=N\CC(=O)N(C)C)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C22H35ClN6O/c1-4-28-11-6-9-20(28)14-24-22(25-15-21(30)27(2)3)26-18-10-12-29(16-18)19-8-5-7-17(23)13-19/h5,7-8,13,18,20H,4,6,9-12,14-16H2,1-3H3,(H2,24,25,26)
InChIKeyHMHZYCVEHSOFSK-UHFFFAOYSA-N
MW435.02 g/mol
LogP2.03
Rot. Bonds7

About 2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110043259) has the molecular formula C22H35ClN6O and a molecular weight of 435.02 g/mol. Its IUPAC name is 2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110043259
Molecular FormulaC22H35ClN6O
Molecular Weight435.02 g/mol
Exact Mass434.26
IUPAC Name2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCN1CCCC1CN/C(=N\CC(=O)N(C)C)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C22H35ClN6O/c1-4-28-11-6-9-20(28)14-24-22(25-15-21(30)27(2)3)26-18-10-12-29(16-18)19-8-5-7-17(23)13-19/h5,7-8,13,18,20H,4,6,9-12,14-16H2,1-3H3,(H2,24,25,26)
InChIKeyHMHZYCVEHSOFSK-UHFFFAOYSA-N
XLogP2.03
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.02
LogP ≤ 52.03
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-chlorophenyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043272
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045470
3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109462761
2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046668
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 109463134
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039253
2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049692
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
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 109463184
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 109463237
2-[[[2-(2-chlorophenyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111842536

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide (CID 110043259) is 2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide is CCN1CCCC1CN/C(=N\CC(=O)N(C)C)NC1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of 2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is HMHZYCVEHSOFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClN6O/c1-4-28-11-6-9-20(28)14-24-22(25-15-21(30)27(2)3)26-18-10-12-29(16-18)19-8-5-7-17(23)13-19/h5,7-8,13,18,20H,4,6,9-12,14-16H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 435.02 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110043259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).