2-[[(3-ethoxypropylamino)-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide

C16H29N5O2S — CID 110042801

IUPAC2-[[(3-ethoxypropylamino)-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)N(C)Cc1csc(C)n1
InChIInChI=1S/C16H29N5O2S/c1-6-23-9-7-8-17-16(18-10-15(22)20(3)4)21(5)11-14-12-24-13(2)19-14/h12H,6-11H2,1-5H3,(H,17,18)
InChIKeyATQUEAUXAKIUAQ-UHFFFAOYSA-N
MW355.51 g/mol
LogP1.34
Rot. Bonds9

About 2-[[(3-ethoxypropylamino)-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide

2-[[(3-ethoxypropylamino)-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110042801) has the molecular formula C16H29N5O2S and a molecular weight of 355.51 g/mol. Its IUPAC name is 2-[[(3-ethoxypropylamino)-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3-ethoxypropylamino)-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110042801
Molecular FormulaC16H29N5O2S
Molecular Weight355.51 g/mol
Exact Mass355.20
IUPAC Name2-[[(3-ethoxypropylamino)-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)N(C)Cc1csc(C)n1
InChIInChI=1S/C16H29N5O2S/c1-6-23-9-7-8-17-16(18-10-15(22)20(3)4)21(5)11-14-12-24-13(2)19-14/h12H,6-11H2,1-5H3,(H,17,18)
InChIKeyATQUEAUXAKIUAQ-UHFFFAOYSA-N
XLogP1.34
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111272163
2-[[[benzyl(methyl)amino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110951579
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109421042
N,N-dimethyl-2-[[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110042804
2-[[[(3-chlorophenyl)methyl-methylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111305624
tert-butyl 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]acetate
CID 109425194
2-[[(3-ethoxypropylamino)-[methyl(2-methylprop-2-enyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110049824
3-(3-ethoxypropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455400
3-(5-methoxypentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424610
3-[3-(4-methoxyphenoxy)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424644
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421849

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethoxypropylamino)-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3-ethoxypropylamino)-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide (CID 110042801) is 2-[[(3-ethoxypropylamino)-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3-ethoxypropylamino)-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3-ethoxypropylamino)-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide is CCOCCCN/C(=N\CC(=O)N(C)C)N(C)Cc1csc(C)n1.
What is the InChIKey of 2-[[(3-ethoxypropylamino)-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is ATQUEAUXAKIUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O2S/c1-6-23-9-7-8-17-16(18-10-15(22)20(3)4)21(5)11-14-12-24-13(2)19-14/h12H,6-11H2,1-5H3,(H,17,18).
What are the key properties of 2-[[(3-ethoxypropylamino)-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(3-ethoxypropylamino)-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 355.51 g/mol, XLogP of 1.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethoxypropylamino)-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110042801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).