N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide

C20H34N4O3 — CID 111693410

IUPACN-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
SMILESCCCCOCCOCCN/C(=N\C)NCCNC(=O)c1cccc(C)c1
InChIInChI=1S/C20H34N4O3/c1-4-5-12-26-14-15-27-13-11-24-20(21-3)23-10-9-22-19(25)18-8-6-7-17(2)16-18/h6-8,16H,4-5,9-15H2,1-3H3,(H,22,25)(H2,21,23,24)
InChIKeyYZYHUKIPQZIKJJ-UHFFFAOYSA-N
MW378.52 g/mol
LogP1.72
Rot. Bonds13

About N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide

N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide (PubChem CID 111693410) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
PubChem CID111693410
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC NameN-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
SMILESCCCCOCCOCCN/C(=N\C)NCCNC(=O)c1cccc(C)c1
InChIInChI=1S/C20H34N4O3/c1-4-5-12-26-14-15-27-13-11-24-20(21-3)23-10-9-22-19(25)18-8-6-7-17(2)16-18/h6-8,16H,4-5,9-15H2,1-3H3,(H,22,25)(H2,21,23,24)
InChIKeyYZYHUKIPQZIKJJ-UHFFFAOYSA-N
XLogP1.72
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111692915
N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111693476
N-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111161670
N-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111575884
N-[2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111398405
3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110979411
N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111606934
3-bromo-N-[2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111971956
4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111693121
N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide
CID 110967266
N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111224433
N-(2-butoxyethyl)-3-(N'-hydroxycarbamimidoyl)benzamide
CID 76928576

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide (CID 111693410) is N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide is CCCCOCCOCCN/C(=N\C)NCCNC(=O)c1cccc(C)c1.
What is the InChIKey of N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
The InChIKey is YZYHUKIPQZIKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-4-5-12-26-14-15-27-13-11-24-20(21-3)23-10-9-22-19(25)18-8-6-7-17(2)16-18/h6-8,16H,4-5,9-15H2,1-3H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide has a molecular weight of 378.52 g/mol, XLogP of 1.72, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 111693410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).