3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,2,2-trimethylpropanamide

C19H30ClN5O — CID 109463776

IUPAC3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,2,2-trimethylpropanamide
SMILESCCN/C(=N\CC(C)(C)C(=O)NC)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C19H30ClN5O/c1-5-22-18(23-13-19(2,3)17(26)21-4)24-15-9-10-25(12-15)16-8-6-7-14(20)11-16/h6-8,11,15H,5,9-10,12-13H2,1-4H3,(H,21,26)(H2,22,23,24)
InChIKeyUBLMGSORNZJFRP-UHFFFAOYSA-N
MW379.94 g/mol
LogP2.25
Rot. Bonds6

About 3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,2,2-trimethylpropanamide

3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,2,2-trimethylpropanamide (PubChem CID 109463776) has the molecular formula C19H30ClN5O and a molecular weight of 379.94 g/mol. Its IUPAC name is 3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,2,2-trimethylpropanamide
PubChem CID109463776
Molecular FormulaC19H30ClN5O
Molecular Weight379.94 g/mol
Exact Mass379.21
IUPAC Name3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,2,2-trimethylpropanamide
SMILESCCN/C(=N\CC(C)(C)C(=O)NC)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C19H30ClN5O/c1-5-22-18(23-13-19(2,3)17(26)21-4)24-15-9-10-25(12-15)16-8-6-7-14(20)11-16/h6-8,11,15H,5,9-10,12-13H2,1-4H3,(H,21,26)(H2,22,23,24)
InChIKeyUBLMGSORNZJFRP-UHFFFAOYSA-N
XLogP2.25
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.94
LogP ≤ 52.25
H-Bond Donors ≤ 53
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

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 109462724
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 109462723
N-[2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109462777
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 109463461
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 109463252
3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109462761
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 109463818
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 109463637
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 109463237
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 109463649
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 109463427
3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 109462792

Frequently Asked Questions

What is the IUPAC name of 3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,2,2-trimethylpropanamide?
The IUPAC name of 3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,2,2-trimethylpropanamide (CID 109463776) is 3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,2,2-trimethylpropanamide is CCN/C(=N\CC(C)(C)C(=O)NC)NC1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of 3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,2,2-trimethylpropanamide?
The InChIKey is UBLMGSORNZJFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN5O/c1-5-22-18(23-13-19(2,3)17(26)21-4)24-15-9-10-25(12-15)16-8-6-7-14(20)11-16/h6-8,11,15H,5,9-10,12-13H2,1-4H3,(H,21,26)(H2,22,23,24).
What are the key properties of 3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,2,2-trimethylpropanamide?
3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,2,2-trimethylpropanamide has a molecular weight of 379.94 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 109463776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).