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

C17H27N3O2 — CID 111342173

IUPACethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)NCC(C)c1ccccc1
InChIInChI=1S/C17H27N3O2/c1-4-22-16(21)11-8-12-19-17(18-3)20-13-14(2)15-9-6-5-7-10-15/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H2,18,19,20)
InChIKeyLTUHLVSDEITLGC-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.30
Rot. Bonds8

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

ethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate (PubChem CID 111342173) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate
PubChem CID111342173
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nameethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)NCC(C)c1ccccc1
InChIInChI=1S/C17H27N3O2/c1-4-22-16(21)11-8-12-19-17(18-3)20-13-14(2)15-9-6-5-7-10-15/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H2,18,19,20)
InChIKeyLTUHLVSDEITLGC-UHFFFAOYSA-N
XLogP2.30
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.30
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-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 109408782
ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate
CID 111135947
ethyl 6-(2-phenylpropylamino)hexanoate
CID 104591443
ethyl 4-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111172642
ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate
CID 110954738
1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111239504
ethyl 4-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111679511
ethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111943374
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111560368
2-methyl-1-(3-methylsulfanylpropyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111785314
1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343040
ethyl N-[1-cyclopropyl-2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]carbamate
CID 111830799

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate (CID 111342173) is ethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate is CCOC(=O)CCCN/C(=N\C)NCC(C)c1ccccc1.
What is the InChIKey of ethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate?
The InChIKey is LTUHLVSDEITLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-4-22-16(21)11-8-12-19-17(18-3)20-13-14(2)15-9-6-5-7-10-15/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H2,18,19,20).
What are the key properties of ethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate?
ethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate has a molecular weight of 305.42 g/mol, XLogP of 2.30, 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-phenylpropyl)carbamimidoyl]amino]butanoate is sourced from PubChem (CID 111342173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).