N-[4-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide

C22H36N4O2 — CID 109477949

IUPACN-[4-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCc1ccc(NC(C)=O)cc1
InChIInChI=1S/C22H36N4O2/c1-3-23-21(25-17-22(14-16-27)12-5-4-6-13-22)24-15-11-19-7-9-20(10-8-19)26-18(2)28/h7-10,27H,3-6,11-17H2,1-2H3,(H,26,28)(H2,23,24,25)
InChIKeyNPYXPTYRGOOKFC-UHFFFAOYSA-N
MW388.56 g/mol
LogP3.08
Rot. Bonds9

About N-[4-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide

N-[4-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide (PubChem CID 109477949) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is N-[4-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
PubChem CID109477949
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC NameN-[4-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCc1ccc(NC(C)=O)cc1
InChIInChI=1S/C22H36N4O2/c1-3-23-21(25-17-22(14-16-27)12-5-4-6-13-22)24-15-11-19-7-9-20(10-8-19)26-18(2)28/h7-10,27H,3-6,11-17H2,1-2H3,(H,26,28)(H2,23,24,25)
InChIKeyNPYXPTYRGOOKFC-UHFFFAOYSA-N
XLogP3.08
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.08
H-Bond Donors ≤ 54
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

1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 109477588
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-propylguanidine
CID 109477756
4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 109476549
N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
CID 109476892
N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
CID 111227674
1-butyl-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477971
N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 109476891
N-benzyl-3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-N-methylpropanamide
CID 109477576
N-[4-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 109468601
N-[4-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111928733
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine
CID 109476563
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methoxyethyl)guanidine
CID 109477564

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide (CID 109477949) is N-[4-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide is CCN/C(=N\CC1(CCO)CCCCC1)NCCc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide?
The InChIKey is NPYXPTYRGOOKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-3-23-21(25-17-22(14-16-27)12-5-4-6-13-22)24-15-11-19-7-9-20(10-8-19)26-18(2)28/h7-10,27H,3-6,11-17H2,1-2H3,(H,26,28)(H2,23,24,25).
What are the key properties of N-[4-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide?
N-[4-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide has a molecular weight of 388.56 g/mol, XLogP of 3.08, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 109477949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).