methyl 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoate;hydrochloride

C21H22ClNO4 — CID 6602747

IUPACmethyl 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2ccc(CNCC(O)c3ccccc3)o2)cc1.Cl
InChIInChI=1S/C21H21NO4.ClH/c1-25-21(24)17-9-7-16(8-10-17)20-12-11-18(26-20)13-22-14-19(23)15-5-3-2-4-6-15;/h2-12,19,22-23H,13-14H2,1H3;1H
InChIKeyVPHXYEAPLQLQRZ-UHFFFAOYSA-N
MW387.86 g/mol
LogP3.98
Rot. Bonds7

About methyl 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoate;hydrochloride

methyl 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoate;hydrochloride (PubChem CID 6602747) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is methyl 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoate;hydrochloride
PubChem CID6602747
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Namemethyl 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2ccc(CNCC(O)c3ccccc3)o2)cc1.Cl
InChIInChI=1S/C21H21NO4.ClH/c1-25-21(24)17-9-7-16(8-10-17)20-12-11-18(26-20)13-22-14-19(23)15-5-3-2-4-6-15;/h2-12,19,22-23H,13-14H2,1H3;1H
InChIKeyVPHXYEAPLQLQRZ-UHFFFAOYSA-N
XLogP3.98
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-Hydroxy-2-methylpropan-2-yl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]azanium
CID 41493323
N-[[3-(furan-2-yl)phenyl]methyl]-2-(2-propan-2-yloxyphenoxy)ethanamine
CID 16109483
benzyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 2341426
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 4-formylbenzoate
CID 2494830
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2715190
2-[(Furan-2-ylmethyl)amino]-2-oxoethyl 3,4-dimethylbenzoate
CID 2715806
N-(1,2-Diphenylethyl)-2-furanmethanamine
CID 3150631
4-[[3-(Furan-2-carbonylamino)propanoylamino]methyl]benzoic acid
CID 9505774
3-[3-(Furan-2-carbonylamino)propanoylamino]-3-(4-methylphenyl)propanoic acid
CID 16322402
4-[[[2-(Furan-2-carbonylamino)-3-methylbutanoyl]amino]methyl]benzoic acid
CID 16326233
5-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 18160218
1-(Furan-2-yl)-N-(4-methylbenzyl)methanamine oxalate
CID 24747131

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoate;hydrochloride (CID 6602747) is methyl 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoate;hydrochloride is COC(=O)c1ccc(-c2ccc(CNCC(O)c3ccccc3)o2)cc1.Cl.
What is the InChIKey of methyl 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoate;hydrochloride?
The InChIKey is VPHXYEAPLQLQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4.ClH/c1-25-21(24)17-9-7-16(8-10-17)20-12-11-18(26-20)13-22-14-19(23)15-5-3-2-4-6-15;/h2-12,19,22-23H,13-14H2,1H3;1H.
What are the key properties of methyl 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoate;hydrochloride?
methyl 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoate;hydrochloride has a molecular weight of 387.86 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoate;hydrochloride is sourced from PubChem (CID 6602747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).