ethyl 3-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate;hydrochloride

C22H25ClN2O3 — CID 6603493

IUPACethyl 3-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1oc2ccccc2c1CN1CCN(c2ccccc2)CC1.Cl
InChIInChI=1S/C22H24N2O3.ClH/c1-2-26-22(25)21-19(18-10-6-7-11-20(18)27-21)16-23-12-14-24(15-13-23)17-8-4-3-5-9-17;/h3-11H,2,12-16H2,1H3;1H
InChIKeySYWRZMBRWILFHN-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.35
Rot. Bonds5

About ethyl 3-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate;hydrochloride

ethyl 3-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate;hydrochloride (PubChem CID 6603493) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is ethyl 3-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate;hydrochloride
PubChem CID6603493
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Nameethyl 3-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1oc2ccccc2c1CN1CCN(c2ccccc2)CC1.Cl
InChIInChI=1S/C22H24N2O3.ClH/c1-2-26-22(25)21-19(18-10-6-7-11-20(18)27-21)16-23-12-14-24(15-13-23)17-8-4-3-5-9-17;/h3-11H,2,12-16H2,1H3;1H
InChIKeySYWRZMBRWILFHN-UHFFFAOYSA-N
XLogP4.35
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Morpholin-4-ylmethyl-benzofuran-2-carboxylic acid ethyl ester
CID 6603178
2-(4-(2-Methoxyphenyl)piperazin-1-yl)-1-(3-phenethylbenzofuran-2-yl)ethanol
CID 10456773
3-[[2-(4-Methyl-1-piperazinyl)-1-oxoethyl]amino]-2-benzofurancarboxylic acid ethyl ester
CID 660540
4-(4-Methoxyphenyl)piperazinyl 3-methylbenzo[d]furan-2-yl ketone
CID 2467135
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2511362
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186940
Tert-butyl 4-[4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 101902801
Ethyl 5-[4-(4-tetrahydropyran-4-ylbenzoyl)piperazin-1-yl]benzofuran-2-carboxylate
CID 118710575
Ethyl 3-(2-morpholin-4-ylacetylamino)benzo[d]furan-2-carboxylate
CID 568026
Ethyl 3-(piperidin-1-ylmethyl)benzofuran-2-carboxylate hydrochloride
CID 16192917
6-Diethylaminobenzofuran-2-carboxylic ethyl ester
CID 21565104
1-Piperazinecarboxylic acid, 4-[2-(ethoxycarbonyl)-5-benzofuranyl]-, 1,1-dimethylethyl ester
CID 11176275

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 3-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate;hydrochloride (CID 6603493) is ethyl 3-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 3-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 3-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate;hydrochloride is CCOC(=O)c1oc2ccccc2c1CN1CCN(c2ccccc2)CC1.Cl.
What is the InChIKey of ethyl 3-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate;hydrochloride?
The InChIKey is SYWRZMBRWILFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3.ClH/c1-2-26-22(25)21-19(18-10-6-7-11-20(18)27-21)16-23-12-14-24(15-13-23)17-8-4-3-5-9-17;/h3-11H,2,12-16H2,1H3;1H.
What are the key properties of ethyl 3-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate;hydrochloride?
ethyl 3-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate;hydrochloride has a molecular weight of 400.91 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate;hydrochloride is sourced from PubChem (CID 6603493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).