2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide

C19H30ClN5O — CID 110049680

IUPAC2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(C)CN/C(=N\CC(=O)N(C)C)NC1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H30ClN5O/c1-14(2)11-21-19(22-12-18(26)24(3)4)23-16-9-10-25(13-16)17-7-5-15(20)6-8-17/h5-8,14,16H,9-13H2,1-4H3,(H2,21,22,23)
InChIKeyAKUXQVFGMMKCSZ-UHFFFAOYSA-N
MW379.94 g/mol
LogP2.20
Rot. Bonds6

About 2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110049680) has the molecular formula C19H30ClN5O and a molecular weight of 379.94 g/mol. Its IUPAC name is 2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110049680
Molecular FormulaC19H30ClN5O
Molecular Weight379.94 g/mol
Exact Mass379.21
IUPAC Name2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(C)CN/C(=N\CC(=O)N(C)C)NC1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H30ClN5O/c1-14(2)11-21-19(22-12-18(26)24(3)4)23-16-9-10-25(13-16)17-7-5-15(20)6-8-17/h5-8,14,16H,9-13H2,1-4H3,(H2,21,22,23)
InChIKeyAKUXQVFGMMKCSZ-UHFFFAOYSA-N
XLogP2.20
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.94
LogP ≤ 52.20
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-chlorophenyl)pyrrolidin-3-yl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049692
2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041328
N,N-dimethyl-2-[[[(1-phenylpyrrolidin-3-yl)amino]-(propylamino)methylidene]amino]acetamide
CID 110040251
2-[[N'-benzyl-N-[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049671
N,N-dimethyl-2-[[[(1-phenylpyrrolidin-3-yl)amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110040250
2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111180264
2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049336
2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049345
N,N-dimethyl-2-[[(2-methylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 111777826
2-[[N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049693
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

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110049680) is 2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide is CC(C)CN/C(=N\CC(=O)N(C)C)NC1CCN(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is AKUXQVFGMMKCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN5O/c1-14(2)11-21-19(22-12-18(26)24(3)4)23-16-9-10-25(13-16)17-7-5-15(20)6-8-17/h5-8,14,16H,9-13H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 379.94 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110049680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).