ethyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide

C14H23IN4O2 — CID 110969189

IUPACethyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N\C)NCc1ccccn1.I
InChIInChI=1S/C14H22N4O2.HI/c1-3-20-13(19)8-6-10-17-14(15-2)18-11-12-7-4-5-9-16-12;/h4-5,7,9H,3,6,8,10-11H2,1-2H3,(H2,15,17,18);1H
InChIKeyLXXRXDXVCIWIIS-UHFFFAOYSA-N
MW406.27 g/mol
LogP1.71
Rot. Bonds7

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

ethyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide (PubChem CID 110969189) has the molecular formula C14H23IN4O2 and a molecular weight of 406.27 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide
PubChem CID110969189
Molecular FormulaC14H23IN4O2
Molecular Weight406.27 g/mol
Exact Mass406.09
IUPAC Nameethyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N\C)NCc1ccccn1.I
InChIInChI=1S/C14H22N4O2.HI/c1-3-20-13(19)8-6-10-17-14(15-2)18-11-12-7-4-5-9-16-12;/h4-5,7,9H,3,6,8,10-11H2,1-2H3,(H2,15,17,18);1H
InChIKeyLXXRXDXVCIWIIS-UHFFFAOYSA-N
XLogP1.71
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 51.71
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

cyclopentyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate
CID 111826256
tert-butyl N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate
CID 110971231
ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate
CID 110954738
ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate
CID 111135947
tert-butyl N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110971226
ethyl 7-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate
CID 111851334
1-amino-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 116510700
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971292
ethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111264730
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 75369597
ethyl 4-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]butanoate
CID 111591361
ethyl 4-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111865993

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide (CID 110969189) is ethyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide is CCOC(=O)CCCN/C(=N\C)NCc1ccccn1.I.
What is the InChIKey of ethyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide?
The InChIKey is LXXRXDXVCIWIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2.HI/c1-3-20-13(19)8-6-10-17-14(15-2)18-11-12-7-4-5-9-16-12;/h4-5,7,9H,3,6,8,10-11H2,1-2H3,(H2,15,17,18);1H.
What are the key properties of ethyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide?
ethyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide has a molecular weight of 406.27 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide is sourced from PubChem (CID 110969189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).