3-[2-[[N-ethyl-N'-[3-(4-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C24H34N4O2 — CID 111670546

IUPAC3-[2-[[N-ethyl-N'-[3-(4-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CCCc1ccc(OC)cc1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C24H34N4O2/c1-5-25-24(26-16-7-9-19-11-13-22(30-4)14-12-19)27-17-15-20-8-6-10-21(18-20)23(29)28(2)3/h6,8,10-14,18H,5,7,9,15-17H2,1-4H3,(H2,25,26,27)
InChIKeyGBAONVURLNHEEP-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.13
Rot. Bonds10

About 3-[2-[[N-ethyl-N'-[3-(4-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N-ethyl-N'-[3-(4-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111670546) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[3-(4-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[3-(4-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111670546
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Name3-[2-[[N-ethyl-N'-[3-(4-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CCCc1ccc(OC)cc1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C24H34N4O2/c1-5-25-24(26-16-7-9-19-11-13-22(30-4)14-12-19)27-17-15-20-8-6-10-21(18-20)23(29)28(2)3/h6,8,10-14,18H,5,7,9,15-17H2,1-4H3,(H2,25,26,27)
InChIKeyGBAONVURLNHEEP-UHFFFAOYSA-N
XLogP3.13
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.13
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'}

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Related Compounds

3-[2-[[N-ethyl-N'-[(6-methoxynaphthalen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669964
3-[2-[[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668524
3-[2-[[N-ethyl-N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669888
3-[2-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669901
3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111987599
3-[2-[[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667861
3-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634512
3-[2-[[N-ethyl-N'-[4-(4-fluorophenoxy)butyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670361
3-[2-[[N'-(5,5-dimethylhexyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668644
3-[2-[[N'-[3-(dipropylamino)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669375
3-[2-[[N-ethyl-N'-(4-phenylmethoxybutyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670819
3-[2-[[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111987587

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[3-(4-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[3-(4-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111670546) is 3-[2-[[N-ethyl-N'-[3-(4-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[3-(4-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[3-(4-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is CCN/C(=N\CCCc1ccc(OC)cc1)NCCc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[3-(4-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is GBAONVURLNHEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2/c1-5-25-24(26-16-7-9-19-11-13-22(30-4)14-12-19)27-17-15-20-8-6-10-21(18-20)23(29)28(2)3/h6,8,10-14,18H,5,7,9,15-17H2,1-4H3,(H2,25,26,27).
What are the key properties of 3-[2-[[N-ethyl-N'-[3-(4-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N-ethyl-N'-[3-(4-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 410.56 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[3-(4-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111670546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).