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

C21H35N5OS — CID 111980111

IUPAC2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCN1CCCC1CN/C(=N\CC(=O)N(C)C)NCC(C)Sc1ccccc1
InChIInChI=1S/C21H35N5OS/c1-5-26-13-9-10-18(26)15-23-21(24-16-20(27)25(3)4)22-14-17(2)28-19-11-7-6-8-12-19/h6-8,11-12,17-18H,5,9-10,13-16H2,1-4H3,(H2,22,23,24)
InChIKeyPDBHIOCAJHCZCM-UHFFFAOYSA-N
MW405.61 g/mol
LogP2.27
Rot. Bonds9

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

2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111980111) has the molecular formula C21H35N5OS and a molecular weight of 405.61 g/mol. Its IUPAC name is 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111980111
Molecular FormulaC21H35N5OS
Molecular Weight405.61 g/mol
Exact Mass405.26
IUPAC Name2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCN1CCCC1CN/C(=N\CC(=O)N(C)C)NCC(C)Sc1ccccc1
InChIInChI=1S/C21H35N5OS/c1-5-26-13-9-10-18(26)15-23-21(24-16-20(27)25(3)4)22-14-17(2)28-19-11-7-6-8-12-19/h6-8,11-12,17-18H,5,9-10,13-16H2,1-4H3,(H2,22,23,24)
InChIKeyPDBHIOCAJHCZCM-UHFFFAOYSA-N
XLogP2.27
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 52.27
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'}

Analyze 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(2-phenylsulfanylpropylamino)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-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111262691
2-[[[2-(2-chlorophenyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111842536
2-[[(butan-2-ylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111492073
2-[[butylamino-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111496178
2-[[(cyclohexylmethylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111841332
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110034817
2-[[(cyclohexylmethylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841331
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034816
2-[[(3-ethoxypropylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111496187
2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111583851
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide
CID 111981847
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-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111980111) is 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide is CCN1CCCC1CN/C(=N\CC(=O)N(C)C)NCC(C)Sc1ccccc1.
What is the InChIKey of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is PDBHIOCAJHCZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5OS/c1-5-26-13-9-10-18(26)15-23-21(24-16-20(27)25(3)4)22-14-17(2)28-19-11-7-6-8-12-19/h6-8,11-12,17-18H,5,9-10,13-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 405.61 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111980111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).