2-[[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide

C17H27FN4O2 — CID 110038169

IUPAC2-[[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCN/C(=N\CC(=O)N(C)C)N(C)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C17H27FN4O2/c1-6-9-19-17(20-11-16(23)21(2)3)22(4)12-13-7-8-15(24-5)14(18)10-13/h7-8,10H,6,9,11-12H2,1-5H3,(H,19,20)
InChIKeyDIZNJVJQKYXHFQ-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.71
Rot. Bonds7

About 2-[[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110038169) has the molecular formula C17H27FN4O2 and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110038169
Molecular FormulaC17H27FN4O2
Molecular Weight338.43 g/mol
Exact Mass338.21
IUPAC Name2-[[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCN/C(=N\CC(=O)N(C)C)N(C)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C17H27FN4O2/c1-6-9-19-17(20-11-16(23)21(2)3)22(4)12-13-7-8-15(24-5)14(18)10-13/h7-8,10H,6,9,11-12H2,1-5H3,(H,19,20)
InChIKeyDIZNJVJQKYXHFQ-UHFFFAOYSA-N
XLogP1.71
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.71
H-Bond Donors ≤ 51
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

N,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(propylamino)methylidene]amino]acetamide
CID 110049734
N,N-dimethyl-2-[[[methyl(thiophen-3-ylmethyl)amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110038264
2-[[[(3-fluorophenyl)methyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111541834
2-[[N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110021147
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine
CID 111366897
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide
CID 54867216
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231403
3-(ethylamino)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
CID 62835854
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111517613
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248
2-[[butylamino-[(3-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111305243
2-[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111272163

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110038169) is 2-[[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide is CCCN/C(=N\CC(=O)N(C)C)N(C)Cc1ccc(OC)c(F)c1.
What is the InChIKey of 2-[[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is DIZNJVJQKYXHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O2/c1-6-9-19-17(20-11-16(23)21(2)3)22(4)12-13-7-8-15(24-5)14(18)10-13/h7-8,10H,6,9,11-12H2,1-5H3,(H,19,20).
What are the key properties of 2-[[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 338.43 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110038169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).