ethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate

C23H25N3O4 — CID 86969739

IUPACethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CN1CCN(c2ccc(C(N)=O)cc2)CC1
InChIInChI=1S/C23H25N3O4/c1-2-29-23(28)21-19(18-5-3-4-6-20(18)30-21)15-25-11-13-26(14-12-25)17-9-7-16(8-10-17)22(24)27/h3-10H,2,11-15H2,1H3,(H2,24,27)
InChIKeyVCSOXAURNDXTCF-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.03
Rot. Bonds6

About ethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate

ethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate (PubChem CID 86969739) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
PubChem CID86969739
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Nameethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CN1CCN(c2ccc(C(N)=O)cc2)CC1
InChIInChI=1S/C23H25N3O4/c1-2-29-23(28)21-19(18-5-3-4-6-20(18)30-21)15-25-11-13-26(14-12-25)17-9-7-16(8-10-17)22(24)27/h3-10H,2,11-15H2,1H3,(H2,24,27)
InChIKeyVCSOXAURNDXTCF-UHFFFAOYSA-N
XLogP3.03
TPSA89.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[4-(4-cyanophenyl)-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 55849937
ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate
CID 8542010
ethyl 3-[[4-(5-carbamoylfuran-2-yl)sulfonylpiperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 55852148
ethyl 3-[[4-(furan-3-carbonyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 34830930
ethyl 3-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 9131219
ethyl 3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1-benzofuran-2-carboxylate
CID 47010837
ethyl 3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate
CID 56542808
ethyl 3-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 8592143
ethyl 3-[[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 34929643
ethyl 3-ethyl-4-oxochromene-2-carboxylate
CID 142682858
ethyl 3-[(4-methoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560150
ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8535590

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate (CID 86969739) is ethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1CN1CCN(c2ccc(C(N)=O)cc2)CC1.
What is the InChIKey of ethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate?
The InChIKey is VCSOXAURNDXTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-2-29-23(28)21-19(18-5-3-4-6-20(18)30-21)15-25-11-13-26(14-12-25)17-9-7-16(8-10-17)22(24)27/h3-10H,2,11-15H2,1H3,(H2,24,27).
What are the key properties of ethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 86969739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).