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

C21H39N3O3 — CID 109476685

IUPACcyclopentyl 4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butanoate
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCCC(=O)OC1CCCC1
InChIInChI=1S/C21H39N3O3/c1-2-22-20(24-17-21(14-16-25)12-6-3-7-13-21)23-15-8-11-19(26)27-18-9-4-5-10-18/h18,25H,2-17H2,1H3,(H2,22,23,24)
InChIKeyGGYKTHFKZYGADQ-UHFFFAOYSA-N
MW381.56 g/mol
LogP3.14
Rot. Bonds10

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

cyclopentyl 4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butanoate (PubChem CID 109476685) has the molecular formula C21H39N3O3 and a molecular weight of 381.56 g/mol. Its IUPAC name is cyclopentyl 4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butanoate.

Molecular Properties

Compound Namecyclopentyl 4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butanoate
PubChem CID109476685
Molecular FormulaC21H39N3O3
Molecular Weight381.56 g/mol
Exact Mass381.30
IUPAC Namecyclopentyl 4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butanoate
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCCC(=O)OC1CCCC1
InChIInChI=1S/C21H39N3O3/c1-2-22-20(24-17-21(14-16-25)12-6-3-7-13-21)23-15-8-11-19(26)27-18-9-4-5-10-18/h18,25H,2-17H2,1H3,(H2,22,23,24)
InChIKeyGGYKTHFKZYGADQ-UHFFFAOYSA-N
XLogP3.14
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 53.14
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'}

Analyze cyclopentyl 4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477971
2-cyclopentyl-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 109476581
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-propylguanidine
CID 109477756
cyclopentyl 4-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]butanoate
CID 111828233
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109476862
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methoxyethyl)guanidine
CID 109477564
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 109477383
1-[4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 109477938
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine
CID 109476563
methyl 7-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]heptanoate
CID 109469119
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109478047
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 109476527

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butanoate?
The IUPAC name of cyclopentyl 4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butanoate (CID 109476685) is cyclopentyl 4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butanoate.
What is the SMILES notation for cyclopentyl 4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butanoate?
The canonical SMILES for cyclopentyl 4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butanoate is CCN/C(=N\CC1(CCO)CCCCC1)NCCCC(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butanoate?
The InChIKey is GGYKTHFKZYGADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O3/c1-2-22-20(24-17-21(14-16-25)12-6-3-7-13-21)23-15-8-11-19(26)27-18-9-4-5-10-18/h18,25H,2-17H2,1H3,(H2,22,23,24).
What are the key properties of cyclopentyl 4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butanoate?
cyclopentyl 4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butanoate has a molecular weight of 381.56 g/mol, XLogP of 3.14, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butanoate is sourced from PubChem (CID 109476685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).