ethyl 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butanoate;hydrochloride

C20H29ClN4O3 — CID 23435744

IUPACethyl 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C2=NOC3(CCN(CCCC(=O)OCC)CC3)C2)cc1
InChIInChI=1S/C20H28N4O3.ClH/c1-2-26-18(25)4-3-11-24-12-9-20(10-13-24)14-17(23-27-20)15-5-7-16(8-6-15)19(21)22;/h5-8H,2-4,9-14H2,1H3,(H3,21,22);1H
InChIKeyQUWHTYRCEDCOJX-UHFFFAOYSA-N
MW408.93 g/mol
LogP2.69
Rot. Bonds7

About ethyl 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butanoate;hydrochloride

ethyl 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butanoate;hydrochloride (PubChem CID 23435744) has the molecular formula C20H29ClN4O3 and a molecular weight of 408.93 g/mol. Its IUPAC name is ethyl 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butanoate;hydrochloride
PubChem CID23435744
Molecular FormulaC20H29ClN4O3
Molecular Weight408.93 g/mol
Exact Mass408.19
IUPAC Nameethyl 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C2=NOC3(CCN(CCCC(=O)OCC)CC3)C2)cc1
InChIInChI=1S/C20H28N4O3.ClH/c1-2-26-18(25)4-3-11-24-12-9-20(10-13-24)14-17(23-27-20)15-5-7-16(8-6-15)19(21)22;/h5-8H,2-4,9-14H2,1H3,(H3,21,22);1H
InChIKeyQUWHTYRCEDCOJX-UHFFFAOYSA-N
XLogP2.69
TPSA101.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butanoate;hydrochloride?
The IUPAC name of ethyl 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butanoate;hydrochloride (CID 23435744) is ethyl 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butanoate;hydrochloride.
What is the SMILES notation for ethyl 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butanoate;hydrochloride?
The canonical SMILES for ethyl 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C2=NOC3(CCN(CCCC(=O)OCC)CC3)C2)cc1.
What is the InChIKey of ethyl 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butanoate;hydrochloride?
The InChIKey is QUWHTYRCEDCOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.ClH/c1-2-26-18(25)4-3-11-24-12-9-20(10-13-24)14-17(23-27-20)15-5-7-16(8-6-15)19(21)22;/h5-8H,2-4,9-14H2,1H3,(H3,21,22);1H.
What are the key properties of ethyl 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butanoate;hydrochloride?
ethyl 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butanoate;hydrochloride has a molecular weight of 408.93 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butanoate;hydrochloride is sourced from PubChem (CID 23435744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).