2-[[[3-(4-bromo-2-methoxyphenyl)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide

C18H29BrN4O2 — CID 110035757

IUPAC2-[[[3-(4-bromo-2-methoxyphenyl)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCN/C(=N\CC(=O)N(C)C)NCCCc1ccc(Br)cc1OC
InChIInChI=1S/C18H29BrN4O2/c1-5-10-20-18(22-13-17(24)23(2)3)21-11-6-7-14-8-9-15(19)12-16(14)25-4/h8-9,12H,5-7,10-11,13H2,1-4H3,(H2,20,21,22)
InChIKeyHZRJXEMVBYTRLZ-UHFFFAOYSA-N
MW413.36 g/mol
LogP2.42
Rot. Bonds9

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

2-[[[3-(4-bromo-2-methoxyphenyl)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110035757) has the molecular formula C18H29BrN4O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 2-[[[3-(4-bromo-2-methoxyphenyl)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[3-(4-bromo-2-methoxyphenyl)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110035757
Molecular FormulaC18H29BrN4O2
Molecular Weight413.36 g/mol
Exact Mass412.15
IUPAC Name2-[[[3-(4-bromo-2-methoxyphenyl)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCN/C(=N\CC(=O)N(C)C)NCCCc1ccc(Br)cc1OC
InChIInChI=1S/C18H29BrN4O2/c1-5-10-20-18(22-13-17(24)23(2)3)21-11-6-7-14-8-9-15(19)12-16(14)25-4/h8-9,12H,5-7,10-11,13H2,1-4H3,(H2,20,21,22)
InChIKeyHZRJXEMVBYTRLZ-UHFFFAOYSA-N
XLogP2.42
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 2-[[[3-(4-bromo-2-methoxyphenyl)propylamino]-(propylamino)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

N-[3-(4-bromo-2-methoxyphenyl)propyl]-2-hydroxyacetamide
CID 75503918
2-[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111574735
2-[[butylamino-(3,4-dimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide
CID 110044769
4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid
CID 122009749
2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111214216
2-[[(hexylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111767530
2-[[[2-(4-methoxyphenyl)ethylamino]-(pentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538212
2-[[ethylamino-[2-(2-hydroxy-4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111785998
2-[[butylamino-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111136005
3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111604248
2-[[[2-(2-bromophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110035917
2-[[butylamino-[2-(3,5-dimethylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111649584

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(4-bromo-2-methoxyphenyl)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[3-(4-bromo-2-methoxyphenyl)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110035757) is 2-[[[3-(4-bromo-2-methoxyphenyl)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[3-(4-bromo-2-methoxyphenyl)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[3-(4-bromo-2-methoxyphenyl)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide is CCCN/C(=N\CC(=O)N(C)C)NCCCc1ccc(Br)cc1OC.
What is the InChIKey of 2-[[[3-(4-bromo-2-methoxyphenyl)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is HZRJXEMVBYTRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O2/c1-5-10-20-18(22-13-17(24)23(2)3)21-11-6-7-14-8-9-15(19)12-16(14)25-4/h8-9,12H,5-7,10-11,13H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-[[[3-(4-bromo-2-methoxyphenyl)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[3-(4-bromo-2-methoxyphenyl)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 413.36 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(4-bromo-2-methoxyphenyl)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110035757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).