2-[[[1-(3,4-dipropoxyphenyl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide

C22H38N4O3 — CID 110038085

IUPAC2-[[[1-(3,4-dipropoxyphenyl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCN/C(=N\CC(=O)N(C)C)NC(C)c1ccc(OCCC)c(OCCC)c1
InChIInChI=1S/C22H38N4O3/c1-7-12-23-22(24-16-21(27)26(5)6)25-17(4)18-10-11-19(28-13-8-2)20(15-18)29-14-9-3/h10-11,15,17H,7-9,12-14,16H2,1-6H3,(H2,23,24,25)
InChIKeyZQRMVHQWEVLMFC-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.36
Rot. Bonds12

About 2-[[[1-(3,4-dipropoxyphenyl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[1-(3,4-dipropoxyphenyl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110038085) has the molecular formula C22H38N4O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is 2-[[[1-(3,4-dipropoxyphenyl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[1-(3,4-dipropoxyphenyl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110038085
Molecular FormulaC22H38N4O3
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC Name2-[[[1-(3,4-dipropoxyphenyl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCN/C(=N\CC(=O)N(C)C)NC(C)c1ccc(OCCC)c(OCCC)c1
InChIInChI=1S/C22H38N4O3/c1-7-12-23-22(24-16-21(27)26(5)6)25-17(4)18-10-11-19(28-13-8-2)20(15-18)29-14-9-3/h10-11,15,17H,7-9,12-14,16H2,1-6H3,(H2,23,24,25)
InChIKeyZQRMVHQWEVLMFC-UHFFFAOYSA-N
XLogP3.36
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.36
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'}

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Related Compounds

2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037744
N,N-dimethyl-2-[[(1-phenylethylamino)-(propylamino)methylidene]amino]acetamide
CID 111492430
2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037752
2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111298256
2-[[butylamino-[1-(3,4-difluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111324190
N,N-dimethyl-2-[[propylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110037972
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111297890
N-[2-[[N-[1-(3,4-dipropoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111363324
3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide
CID 111298171
2-[[(butan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492032
1-[1-(3,4-dipropoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111517173
N,N-dimethyl-2-[[(propan-2-ylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 111541269

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(3,4-dipropoxyphenyl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[1-(3,4-dipropoxyphenyl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110038085) is 2-[[[1-(3,4-dipropoxyphenyl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[1-(3,4-dipropoxyphenyl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[1-(3,4-dipropoxyphenyl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide is CCCN/C(=N\CC(=O)N(C)C)NC(C)c1ccc(OCCC)c(OCCC)c1.
What is the InChIKey of 2-[[[1-(3,4-dipropoxyphenyl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is ZQRMVHQWEVLMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3/c1-7-12-23-22(24-16-21(27)26(5)6)25-17(4)18-10-11-19(28-13-8-2)20(15-18)29-14-9-3/h10-11,15,17H,7-9,12-14,16H2,1-6H3,(H2,23,24,25).
What are the key properties of 2-[[[1-(3,4-dipropoxyphenyl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[1-(3,4-dipropoxyphenyl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 406.57 g/mol, XLogP of 3.36, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(3,4-dipropoxyphenyl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110038085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).