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

C20H32ClN5O — CID 111842536

IUPAC2-[[[2-(2-chlorophenyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCN1CCCC1CN/C(=N\CC(=O)N(C)C)NCCc1ccccc1Cl
InChIInChI=1S/C20H32ClN5O/c1-4-26-13-7-9-17(26)14-23-20(24-15-19(27)25(2)3)22-12-11-16-8-5-6-10-18(16)21/h5-6,8,10,17H,4,7,9,11-15H2,1-3H3,(H2,22,23,24)
InChIKeySVDOKZNDKCEIBQ-UHFFFAOYSA-N
MW393.96 g/mol
LogP1.99
Rot. Bonds8

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

2-[[[2-(2-chlorophenyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111842536) has the molecular formula C20H32ClN5O and a molecular weight of 393.96 g/mol. Its IUPAC name is 2-[[[2-(2-chlorophenyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[2-(2-chlorophenyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111842536
Molecular FormulaC20H32ClN5O
Molecular Weight393.96 g/mol
Exact Mass393.23
IUPAC Name2-[[[2-(2-chlorophenyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCN1CCCC1CN/C(=N\CC(=O)N(C)C)NCCc1ccccc1Cl
InChIInChI=1S/C20H32ClN5O/c1-4-26-13-7-9-17(26)14-23-20(24-15-19(27)25(2)3)22-12-11-16-8-5-6-10-18(16)21/h5-6,8,10,17H,4,7,9,11-15H2,1-3H3,(H2,22,23,24)
InChIKeySVDOKZNDKCEIBQ-UHFFFAOYSA-N
XLogP1.99
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 51.99
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-[[[2-(6-chloro-3-pyridinyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110033496
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[2-(4-fluoro-2-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044950
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111262691
2-[[[2-(2-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365671
2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111583851
2-[[(cyclohexylmethylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111841332
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111980111
2-[[(cyclohexylmethylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841331
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111494523
2-[[[2-(2-chlorophenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111751609
2-(2-chlorophenyl)ethyl N-[(1-ethylpyrrolidin-2-yl)methyl]carbamate
CID 6735969
2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046668

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2-chlorophenyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[2-(2-chlorophenyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide (CID 111842536) is 2-[[[2-(2-chlorophenyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[2-(2-chlorophenyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[2-(2-chlorophenyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide is CCN1CCCC1CN/C(=N\CC(=O)N(C)C)NCCc1ccccc1Cl.
What is the InChIKey of 2-[[[2-(2-chlorophenyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is SVDOKZNDKCEIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5O/c1-4-26-13-7-9-17(26)14-23-20(24-15-19(27)25(2)3)22-12-11-16-8-5-6-10-18(16)21/h5-6,8,10,17H,4,7,9,11-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[[[2-(2-chlorophenyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[[2-(2-chlorophenyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 393.96 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2-chlorophenyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111842536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).