N-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide

C16H26N4O2 — CID 110966880

IUPACN-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide
SMILESC/N=C(/NCCOc1cccc(NC(C)=O)c1)NC(C)(C)C
InChIInChI=1S/C16H26N4O2/c1-12(21)19-13-7-6-8-14(11-13)22-10-9-18-15(17-5)20-16(2,3)4/h6-8,11H,9-10H2,1-5H3,(H,19,21)(H2,17,18,20)
InChIKeyIJNFYUPMOJREDW-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.99
Rot. Bonds5

About N-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide

N-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide (PubChem CID 110966880) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is N-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide
PubChem CID110966880
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC NameN-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide
SMILESC/N=C(/NCCOc1cccc(NC(C)=O)c1)NC(C)(C)C
InChIInChI=1S/C16H26N4O2/c1-12(21)19-13-7-6-8-14(11-13)22-10-9-18-15(17-5)20-16(2,3)4/h6-8,11H,9-10H2,1-5H3,(H,19,21)(H2,17,18,20)
InChIKeyIJNFYUPMOJREDW-UHFFFAOYSA-N
XLogP1.99
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.99
H-Bond Donors ≤ 53
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

tert-butyl N-[2-[[N-[2-(3-acetamidophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884423
N-[3-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111608171
N-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111180092
N-[3-[2-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide
CID 110936954
N-[3-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111229264
N-[3-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111362697
N-[3-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111176753
N-[3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111183137
N-[3-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111575917
N-[3-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111175101
N-[3-[2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 110936951
N-[3-[2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111267470

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide?
The IUPAC name of N-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide (CID 110966880) is N-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide?
The canonical SMILES for N-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide is C/N=C(/NCCOc1cccc(NC(C)=O)c1)NC(C)(C)C.
What is the InChIKey of N-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide?
The InChIKey is IJNFYUPMOJREDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-12(21)19-13-7-6-8-14(11-13)22-10-9-18-15(17-5)20-16(2,3)4/h6-8,11H,9-10H2,1-5H3,(H,19,21)(H2,17,18,20).
What are the key properties of N-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide?
N-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide has a molecular weight of 306.41 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide is sourced from PubChem (CID 110966880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).