ethyl 4-(4-carbamimidoylphenoxy)butanoate

C13H18N2O3 — CID 23371394

IUPACethyl 4-(4-carbamimidoylphenoxy)butanoate
SMILES[H]/N=C(\N)c1ccc(OCCCC(=O)OCC)cc1
InChIInChI=1S/C13H18N2O3/c1-2-17-12(16)4-3-9-18-11-7-5-10(6-8-11)13(14)15/h5-8H,2-4,9H2,1H3,(H3,14,15)
InChIKeyBJVPGQDNIVOXSE-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.69
Rot. Bonds7

About ethyl 4-(4-carbamimidoylphenoxy)butanoate

ethyl 4-(4-carbamimidoylphenoxy)butanoate (PubChem CID 23371394) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethyl 4-(4-carbamimidoylphenoxy)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-carbamimidoylphenoxy)butanoate
PubChem CID23371394
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nameethyl 4-(4-carbamimidoylphenoxy)butanoate
SMILES[H]/N=C(\N)c1ccc(OCCCC(=O)OCC)cc1
InChIInChI=1S/C13H18N2O3/c1-2-17-12(16)4-3-9-18-11-7-5-10(6-8-11)13(14)15/h5-8H,2-4,9H2,1H3,(H3,14,15)
InChIKeyBJVPGQDNIVOXSE-UHFFFAOYSA-N
XLogP1.69
TPSA85.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.69
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

4-butoxybenzenecarboximidamide
CID 3015454
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
4-[5-(4-methylphenoxy)pentoxy]benzenecarboximidamide
CID 143436452
4-octoxybenzenecarboximidamide
CID 3302492
ethyl 4-(4-pentanoylphenoxy)butanoate
CID 68805666
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate
CID 156541530
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374
N-[2-[acetyl-[3-(4-carbamimidoylphenoxy)propyl]amino]ethyl]-N-[3-(4-carbamimidoylphenoxy)propyl]acetamide
CID 10152289

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-carbamimidoylphenoxy)butanoate?
The IUPAC name of ethyl 4-(4-carbamimidoylphenoxy)butanoate (CID 23371394) is ethyl 4-(4-carbamimidoylphenoxy)butanoate.
What is the SMILES notation for ethyl 4-(4-carbamimidoylphenoxy)butanoate?
The canonical SMILES for ethyl 4-(4-carbamimidoylphenoxy)butanoate is [H]/N=C(\N)c1ccc(OCCCC(=O)OCC)cc1.
What is the InChIKey of ethyl 4-(4-carbamimidoylphenoxy)butanoate?
The InChIKey is BJVPGQDNIVOXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-17-12(16)4-3-9-18-11-7-5-10(6-8-11)13(14)15/h5-8H,2-4,9H2,1H3,(H3,14,15).
What are the key properties of ethyl 4-(4-carbamimidoylphenoxy)butanoate?
ethyl 4-(4-carbamimidoylphenoxy)butanoate has a molecular weight of 250.30 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-carbamimidoylphenoxy)butanoate is sourced from PubChem (CID 23371394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).