ethyl 4-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]butanoate

C15H31N3O3 — CID 111971352

IUPACethyl 4-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N/C)NCCOCCC(C)C
InChIInChI=1S/C15H31N3O3/c1-5-21-14(19)7-6-9-17-15(16-4)18-10-12-20-11-8-13(2)3/h13H,5-12H2,1-4H3,(H2,16,17,18)
InChIKeySFNJTBDNAWTWHY-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.56
Rot. Bonds11

About ethyl 4-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]butanoate

ethyl 4-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]butanoate (PubChem CID 111971352) has the molecular formula C15H31N3O3 and a molecular weight of 301.43 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]butanoate
PubChem CID111971352
Molecular FormulaC15H31N3O3
Molecular Weight301.43 g/mol
Exact Mass301.24
IUPAC Nameethyl 4-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N/C)NCCOCCC(C)C
InChIInChI=1S/C15H31N3O3/c1-5-21-14(19)7-6-9-17-15(16-4)18-10-12-20-11-8-13(2)3/h13H,5-12H2,1-4H3,(H2,16,17,18)
InChIKeySFNJTBDNAWTWHY-UHFFFAOYSA-N
XLogP1.56
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.56
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-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111943374
ethyl 7-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 110979264
1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111151709
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
CID 110979385
ethyl 4-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111691948
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971648
2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide
CID 111970986
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111559136
ethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111390553
tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886288
ethyl 6-[[2-(3-methylbutoxy)acetyl]amino]hexanoate
CID 142904626
ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 111151917

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]butanoate (CID 111971352) is ethyl 4-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]butanoate is CCOC(=O)CCCN/C(=N/C)NCCOCCC(C)C.
What is the InChIKey of ethyl 4-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]butanoate?
The InChIKey is SFNJTBDNAWTWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3/c1-5-21-14(19)7-6-9-17-15(16-4)18-10-12-20-11-8-13(2)3/h13H,5-12H2,1-4H3,(H2,16,17,18).
What are the key properties of ethyl 4-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]butanoate?
ethyl 4-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]butanoate has a molecular weight of 301.43 g/mol, XLogP of 1.56, 11 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-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]butanoate is sourced from PubChem (CID 111971352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).