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

C19H28Cl2N2O4 — CID 17331156

IUPACethyl 4-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride
SMILESCCOC(=O)c1ccc(-c2ccc(CNCCNCC(C)O)o2)cc1.Cl.Cl
InChIInChI=1S/C19H26N2O4.2ClH/c1-3-24-19(23)16-6-4-15(5-7-16)18-9-8-17(25-18)13-21-11-10-20-12-14(2)22;;/h4-9,14,20-22H,3,10-13H2,1-2H3;2*1H
InChIKeyHQZVSRODTDLHHE-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.03
Rot. Bonds10

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

ethyl 4-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride (PubChem CID 17331156) has the molecular formula C19H28Cl2N2O4 and a molecular weight of 419.35 g/mol. Its IUPAC name is ethyl 4-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride.

Molecular Properties

Compound Nameethyl 4-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride
PubChem CID17331156
Molecular FormulaC19H28Cl2N2O4
Molecular Weight419.35 g/mol
Exact Mass418.14
IUPAC Nameethyl 4-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride
SMILESCCOC(=O)c1ccc(-c2ccc(CNCCNCC(C)O)o2)cc1.Cl.Cl
InChIInChI=1S/C19H26N2O4.2ClH/c1-3-24-19(23)16-6-4-15(5-7-16)18-9-8-17(25-18)13-21-11-10-20-12-14(2)22;;/h4-9,14,20-22H,3,10-13H2,1-2H3;2*1H
InChIKeyHQZVSRODTDLHHE-UHFFFAOYSA-N
XLogP3.03
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[5-[[2-(diethylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride
CID 17331159
methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate
CID 8636670
(2R)-1-[2-[(5-phenylfuran-2-yl)methylamino]ethylamino]propan-2-ol
CID 8622014
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride?
The IUPAC name of ethyl 4-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride (CID 17331156) is ethyl 4-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride.
What is the SMILES notation for ethyl 4-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride?
The canonical SMILES for ethyl 4-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride is CCOC(=O)c1ccc(-c2ccc(CNCCNCC(C)O)o2)cc1.Cl.Cl.
What is the InChIKey of ethyl 4-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride?
The InChIKey is HQZVSRODTDLHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4.2ClH/c1-3-24-19(23)16-6-4-15(5-7-16)18-9-8-17(25-18)13-21-11-10-20-12-14(2)22;;/h4-9,14,20-22H,3,10-13H2,1-2H3;2*1H.
What are the key properties of ethyl 4-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride?
ethyl 4-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride has a molecular weight of 419.35 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride is sourced from PubChem (CID 17331156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).