ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate

C16H25N3O2 — CID 111135947

IUPACethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)NCCc1ccccc1
InChIInChI=1S/C16H25N3O2/c1-3-21-15(20)10-7-12-18-16(17-2)19-13-11-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3,(H2,17,18,19)
InChIKeyBJQZCNLTNKBBMD-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.74
Rot. Bonds8

About ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate

ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate (PubChem CID 111135947) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate
PubChem CID111135947
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nameethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)NCCc1ccccc1
InChIInChI=1S/C16H25N3O2/c1-3-21-15(20)10-7-12-18-16(17-2)19-13-11-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3,(H2,17,18,19)
InChIKeyBJQZCNLTNKBBMD-UHFFFAOYSA-N
XLogP1.74
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.74
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

ethyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111394757
ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate
CID 110954738
ethyl 4-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111172642
methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate
CID 111134975
ethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111396415
ethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate
CID 111342173
ethyl 4-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111213110
ethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 110996155
ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 109408782
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111558711
2-phenylethyl 4-(ethoxycarbonylamino)butanoate
CID 155528257
ethyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide
CID 110969189

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate (CID 111135947) is ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate is CCOC(=O)CCCN/C(=N\C)NCCc1ccccc1.
What is the InChIKey of ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate?
The InChIKey is BJQZCNLTNKBBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-21-15(20)10-7-12-18-16(17-2)19-13-11-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3,(H2,17,18,19).
What are the key properties of ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate?
ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate has a molecular weight of 291.40 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate is sourced from PubChem (CID 111135947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).