2-[[[3-(2-chlorophenoxy)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

C20H25ClN4O2S — CID 110048851

IUPAC2-[[[3-(2-chlorophenoxy)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCc1cccs1)N1CCC(Oc2ccccc2Cl)C1
InChIInChI=1S/C20H25ClN4O2S/c1-24(2)19(26)13-23-20(22-12-16-6-5-11-28-16)25-10-9-15(14-25)27-18-8-4-3-7-17(18)21/h3-8,11,15H,9-10,12-14H2,1-2H3,(H,22,23)
InChIKeyLJYJADCXGGXRPS-UHFFFAOYSA-N
MW420.97 g/mol
LogP3.09
Rot. Bonds6

About 2-[[[3-(2-chlorophenoxy)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[3-(2-chlorophenoxy)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110048851) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is 2-[[[3-(2-chlorophenoxy)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[3-(2-chlorophenoxy)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110048851
Molecular FormulaC20H25ClN4O2S
Molecular Weight420.97 g/mol
Exact Mass420.14
IUPAC Name2-[[[3-(2-chlorophenoxy)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCc1cccs1)N1CCC(Oc2ccccc2Cl)C1
InChIInChI=1S/C20H25ClN4O2S/c1-24(2)19(26)13-23-20(22-12-16-6-5-11-28-16)25-10-9-15(14-25)27-18-8-4-3-7-17(18)21/h3-8,11,15H,9-10,12-14H2,1-2H3,(H,22,23)
InChIKeyLJYJADCXGGXRPS-UHFFFAOYSA-N
XLogP3.09
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[[3-(2-chlorophenoxy)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[butylamino-[3-(2-chlorophenoxy)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110048837
2-[[(3,4-dimethylpiperidin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049443
N,N-dimethyl-2-[[[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110042062
N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110043051
2-[[(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048674
2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048030
2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048029
2-[[[(1-acetylpiperidin-4-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119133403
N,N-dimethyl-2-[[[4-(oxolane-2-carbonyl)piperazin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111302268
2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110044021
2-[[6-azaspiro[3.4]octan-6-yl-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046950
N,N-dimethyl-2-[[(4-pyridin-2-ylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 111221031

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(2-chlorophenoxy)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[3-(2-chlorophenoxy)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110048851) is 2-[[[3-(2-chlorophenoxy)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[3-(2-chlorophenoxy)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[3-(2-chlorophenoxy)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NCc1cccs1)N1CCC(Oc2ccccc2Cl)C1.
What is the InChIKey of 2-[[[3-(2-chlorophenoxy)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is LJYJADCXGGXRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c1-24(2)19(26)13-23-20(22-12-16-6-5-11-28-16)25-10-9-15(14-25)27-18-8-4-3-7-17(18)21/h3-8,11,15H,9-10,12-14H2,1-2H3,(H,22,23).
What are the key properties of 2-[[[3-(2-chlorophenoxy)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[3-(2-chlorophenoxy)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 420.97 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(2-chlorophenoxy)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110048851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).