2-[[[2-(2-bromophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide

C17H27BrN4O2 — CID 110035917

IUPAC2-[[[2-(2-bromophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCN/C(=N\CC(=O)N(C)C)NCC(C)Oc1ccccc1Br
InChIInChI=1S/C17H27BrN4O2/c1-5-10-19-17(21-12-16(23)22(3)4)20-11-13(2)24-15-9-7-6-8-14(15)18/h6-9,13H,5,10-12H2,1-4H3,(H2,19,20,21)
InChIKeyCUXBHZSDHQESLK-UHFFFAOYSA-N
MW399.33 g/mol
LogP2.25
Rot. Bonds8

About 2-[[[2-(2-bromophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[2-(2-bromophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110035917) has the molecular formula C17H27BrN4O2 and a molecular weight of 399.33 g/mol. Its IUPAC name is 2-[[[2-(2-bromophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[2-(2-bromophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110035917
Molecular FormulaC17H27BrN4O2
Molecular Weight399.33 g/mol
Exact Mass398.13
IUPAC Name2-[[[2-(2-bromophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCN/C(=N\CC(=O)N(C)C)NCC(C)Oc1ccccc1Br
InChIInChI=1S/C17H27BrN4O2/c1-5-10-19-17(21-12-16(23)22(3)4)20-11-13(2)24-15-9-7-6-8-14(15)18/h6-9,13H,5,10-12H2,1-4H3,(H2,19,20,21)
InChIKeyCUXBHZSDHQESLK-UHFFFAOYSA-N
XLogP2.25
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
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

2-[[[2-(4-fluorophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111980066
N,N-dimethyl-2-[[[2-(2-methylphenoxy)propylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide
CID 111503437
N-[2-[[N-[2-(2-bromophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111998020
2-[[ethylamino-[2-(4-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111788641
2-[[[2-(4-fluorophenoxy)propylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111544979
2-[[[2-(2-methoxyphenoxy)propylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111503397
1-[2-(2-bromophenoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine
CID 111997639
N,N-dimethyl-2-[[(1-phenylethylamino)-(propylamino)methylidene]amino]acetamide
CID 111492430
1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111968582
2-[[(cyclohexylamino)-[2-(2-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111502471
2-[[(3-ethoxypropylamino)-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111502516
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111968882

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2-bromophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[2-(2-bromophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110035917) is 2-[[[2-(2-bromophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[2-(2-bromophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[2-(2-bromophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide is CCCN/C(=N\CC(=O)N(C)C)NCC(C)Oc1ccccc1Br.
What is the InChIKey of 2-[[[2-(2-bromophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is CUXBHZSDHQESLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O2/c1-5-10-19-17(21-12-16(23)22(3)4)20-11-13(2)24-15-9-7-6-8-14(15)18/h6-9,13H,5,10-12H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-[[[2-(2-bromophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[2-(2-bromophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 399.33 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2-bromophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110035917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).