cyclopentyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate

C17H26N4O2 — CID 111826256

IUPACcyclopentyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate
SMILESC/N=C(\NCCCC(=O)OC1CCCC1)NCc1ccccn1
InChIInChI=1S/C17H26N4O2/c1-18-17(21-13-14-7-4-5-11-19-14)20-12-6-10-16(22)23-15-8-2-3-9-15/h4-5,7,11,15H,2-3,6,8-10,12-13H2,1H3,(H2,18,20,21)
InChIKeyQJWCEEABVNCFLU-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.01
Rot. Bonds7

About cyclopentyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate

cyclopentyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate (PubChem CID 111826256) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is cyclopentyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate.

Molecular Properties

Compound Namecyclopentyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate
PubChem CID111826256
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Namecyclopentyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate
SMILESC/N=C(\NCCCC(=O)OC1CCCC1)NCc1ccccn1
InChIInChI=1S/C17H26N4O2/c1-18-17(21-13-14-7-4-5-11-19-14)20-12-6-10-16(22)23-15-8-2-3-9-15/h4-5,7,11,15H,2-3,6,8-10,12-13H2,1H3,(H2,18,20,21)
InChIKeyQJWCEEABVNCFLU-UHFFFAOYSA-N
XLogP2.01
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.01
H-Bond Donors ≤ 52
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'}

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Related Compounds

ethyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide
CID 110969189
cyclopentyl 4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111827534
cyclopentyl 4-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111831295
tert-butyl N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate
CID 110971231
1-(5-cyclohexyloxypentyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111762409
cyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111832021
cyclopentyl 4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanoate;hydroiodide
CID 111827400
cyclopentyl 4-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111829393
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111779215
cyclopentyl 4-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butanoate
CID 111827033
2-methyl-1-(pyridin-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110968232
tert-butyl N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110971226

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate?
The IUPAC name of cyclopentyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate (CID 111826256) is cyclopentyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate.
What is the SMILES notation for cyclopentyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate?
The canonical SMILES for cyclopentyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate is C/N=C(\NCCCC(=O)OC1CCCC1)NCc1ccccn1.
What is the InChIKey of cyclopentyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate?
The InChIKey is QJWCEEABVNCFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-18-17(21-13-14-7-4-5-11-19-14)20-12-6-10-16(22)23-15-8-2-3-9-15/h4-5,7,11,15H,2-3,6,8-10,12-13H2,1H3,(H2,18,20,21).
What are the key properties of cyclopentyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate?
cyclopentyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate has a molecular weight of 318.42 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate is sourced from PubChem (CID 111826256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).