2-[4-[2-[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide

C21H34N4O2 — CID 111558133

IUPAC2-[4-[2-[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESC/N=C(/NCCc1ccc(OCC(N)=O)cc1)NCCC1CCCC(C)C1
InChIInChI=1S/C21H34N4O2/c1-16-4-3-5-18(14-16)11-13-25-21(23-2)24-12-10-17-6-8-19(9-7-17)27-15-20(22)26/h6-9,16,18H,3-5,10-15H2,1-2H3,(H2,22,26)(H2,23,24,25)
InChIKeyPIEXDYKCWAMEMS-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.47
Rot. Bonds9

About 2-[4-[2-[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide

2-[4-[2-[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide (PubChem CID 111558133) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-[4-[2-[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[2-[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
PubChem CID111558133
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name2-[4-[2-[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESC/N=C(/NCCc1ccc(OCC(N)=O)cc1)NCCC1CCCC(C)C1
InChIInChI=1S/C21H34N4O2/c1-16-4-3-5-18(14-16)11-13-25-21(23-2)24-12-10-17-6-8-19(9-7-17)27-15-20(22)26/h6-9,16,18H,3-5,10-15H2,1-2H3,(H2,22,26)(H2,23,24,25)
InChIKeyPIEXDYKCWAMEMS-UHFFFAOYSA-N
XLogP2.47
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.47
H-Bond Donors ≤ 53
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-[4-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111867456
2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111558115
2-[4-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111393183
2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109439088
2-[4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 111150322
2-[4-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111894338
2-[4-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111852533
2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111558028
2-[4-[2-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111635918
1-amino-2-methyl-3-[2-(3-methylcyclohexyl)ethyl]guanidine
CID 104882276
2-[4-[2-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111720566
2-[4-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111718794

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[2-[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide (CID 111558133) is 2-[4-[2-[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[2-[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[2-[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide is C/N=C(/NCCc1ccc(OCC(N)=O)cc1)NCCC1CCCC(C)C1.
What is the InChIKey of 2-[4-[2-[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide?
The InChIKey is PIEXDYKCWAMEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-16-4-3-5-18(14-16)11-13-25-21(23-2)24-12-10-17-6-8-19(9-7-17)27-15-20(22)26/h6-9,16,18H,3-5,10-15H2,1-2H3,(H2,22,26)(H2,23,24,25).
What are the key properties of 2-[4-[2-[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide?
2-[4-[2-[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide has a molecular weight of 374.53 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide is sourced from PubChem (CID 111558133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).