cyclopentyl 4-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]butanoate

C16H31N3O2 — CID 111828233

IUPACcyclopentyl 4-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]butanoate
SMILESCCN/C(=N\CC(C)C)NCCCC(=O)OC1CCCC1
InChIInChI=1S/C16H31N3O2/c1-4-17-16(19-12-13(2)3)18-11-7-10-15(20)21-14-8-5-6-9-14/h13-14H,4-12H2,1-3H3,(H2,17,18,19)
InChIKeyAPCVESKNQTXIPF-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.46
Rot. Bonds8

About cyclopentyl 4-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]butanoate

cyclopentyl 4-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]butanoate (PubChem CID 111828233) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is cyclopentyl 4-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]butanoate.

Molecular Properties

Compound Namecyclopentyl 4-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]butanoate
PubChem CID111828233
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Namecyclopentyl 4-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]butanoate
SMILESCCN/C(=N\CC(C)C)NCCCC(=O)OC1CCCC1
InChIInChI=1S/C16H31N3O2/c1-4-17-16(19-12-13(2)3)18-11-7-10-15(20)21-14-8-5-6-9-14/h13-14H,4-12H2,1-3H3,(H2,17,18,19)
InChIKeyAPCVESKNQTXIPF-UHFFFAOYSA-N
XLogP2.46
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
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

1-(3-cyclopentyloxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180802
cyclopentyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]butanoate
CID 111829115
ethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111180716
cyclopentyl 4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanoate;hydroiodide
CID 111827400
cyclopentyl 4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butanoate
CID 109476685
methyl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate
CID 111178828
cyclopentyl 4-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]butanoate
CID 111980711
N-cyclohexyl-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide
CID 111179178
cyclohexyl 4-(propan-2-ylamino)butanoate
CID 61279414
cyclopentyl 4-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111829393
2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111179117
propan-2-yl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111178889

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]butanoate?
The IUPAC name of cyclopentyl 4-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]butanoate (CID 111828233) is cyclopentyl 4-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]butanoate.
What is the SMILES notation for cyclopentyl 4-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]butanoate?
The canonical SMILES for cyclopentyl 4-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]butanoate is CCN/C(=N\CC(C)C)NCCCC(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 4-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]butanoate?
The InChIKey is APCVESKNQTXIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-4-17-16(19-12-13(2)3)18-11-7-10-15(20)21-14-8-5-6-9-14/h13-14H,4-12H2,1-3H3,(H2,17,18,19).
What are the key properties of cyclopentyl 4-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]butanoate?
cyclopentyl 4-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]butanoate has a molecular weight of 297.44 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]butanoate is sourced from PubChem (CID 111828233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).