ethyl 4-[5-[[2-(diethylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride

C20H30Cl2N2O3 — CID 17331159

IUPACethyl 4-[5-[[2-(diethylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride
SMILESCCOC(=O)c1ccc(-c2ccc(CNCCN(CC)CC)o2)cc1.Cl.Cl
InChIInChI=1S/C20H28N2O3.2ClH/c1-4-22(5-2)14-13-21-15-18-11-12-19(25-18)16-7-9-17(10-8-16)20(23)24-6-3;;/h7-12,21H,4-6,13-15H2,1-3H3;2*1H
InChIKeyNACQHROHWGLWPV-UHFFFAOYSA-N
MW417.38 g/mol
LogP4.40
Rot. Bonds10

About ethyl 4-[5-[[2-(diethylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride

ethyl 4-[5-[[2-(diethylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride (PubChem CID 17331159) has the molecular formula C20H30Cl2N2O3 and a molecular weight of 417.38 g/mol. Its IUPAC name is ethyl 4-[5-[[2-(diethylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride.

Molecular Properties

Compound Nameethyl 4-[5-[[2-(diethylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride
PubChem CID17331159
Molecular FormulaC20H30Cl2N2O3
Molecular Weight417.38 g/mol
Exact Mass416.16
IUPAC Nameethyl 4-[5-[[2-(diethylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride
SMILESCCOC(=O)c1ccc(-c2ccc(CNCCN(CC)CC)o2)cc1.Cl.Cl
InChIInChI=1S/C20H28N2O3.2ClH/c1-4-22(5-2)14-13-21-15-18-11-12-19(25-18)16-7-9-17(10-8-16)20(23)24-6-3;;/h7-12,21H,4-6,13-15H2,1-3H3;2*1H
InChIKeyNACQHROHWGLWPV-UHFFFAOYSA-N
XLogP4.40
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride
CID 17331156
methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17332782
ethyl 4-[5-[(cyclopropylamino)methyl]furan-2-yl]benzoate
CID 4722679
ethyl 4-[5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17331166
methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride
CID 17332913
ethyl 4-[5-[(cycloheptylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17331161
methyl 4-[5-[(hexylamino)methyl]furan-2-yl]benzoate
CID 4724301
ethyl 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoate
CID 4722636
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17333054
ethyl 4-[5-[[(1-ethyltetrazol-5-yl)amino]methyl]furan-2-yl]benzoate
CID 4726325
cyclopropyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium
CID 8617769
methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate
CID 8636670

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[2-(diethylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride?
The IUPAC name of ethyl 4-[5-[[2-(diethylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride (CID 17331159) is ethyl 4-[5-[[2-(diethylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride.
What is the SMILES notation for ethyl 4-[5-[[2-(diethylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride?
The canonical SMILES for ethyl 4-[5-[[2-(diethylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride is CCOC(=O)c1ccc(-c2ccc(CNCCN(CC)CC)o2)cc1.Cl.Cl.
What is the InChIKey of ethyl 4-[5-[[2-(diethylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride?
The InChIKey is NACQHROHWGLWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3.2ClH/c1-4-22(5-2)14-13-21-15-18-11-12-19(25-18)16-7-9-17(10-8-16)20(23)24-6-3;;/h7-12,21H,4-6,13-15H2,1-3H3;2*1H.
What are the key properties of ethyl 4-[5-[[2-(diethylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride?
ethyl 4-[5-[[2-(diethylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride has a molecular weight of 417.38 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[[2-(diethylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride is sourced from PubChem (CID 17331159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).