ethyl 3-[[4-(4-cyanophenyl)-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate

C24H25N3O3 — CID 55849937

IUPACethyl 3-[[4-(4-cyanophenyl)-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CN1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H25N3O3/c1-2-29-24(28)23-21(20-6-3-4-7-22(20)30-23)17-26-12-5-13-27(15-14-26)19-10-8-18(16-25)9-11-19/h3-4,6-11H,2,5,12-15,17H2,1H3
InChIKeyKGYCGUCXXITJRK-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.19
Rot. Bonds5

About ethyl 3-[[4-(4-cyanophenyl)-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate

ethyl 3-[[4-(4-cyanophenyl)-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate (PubChem CID 55849937) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 3-[[4-(4-cyanophenyl)-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-(4-cyanophenyl)-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate
PubChem CID55849937
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Nameethyl 3-[[4-(4-cyanophenyl)-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CN1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H25N3O3/c1-2-29-24(28)23-21(20-6-3-4-7-22(20)30-23)17-26-12-5-13-27(15-14-26)19-10-8-18(16-25)9-11-19/h3-4,6-11H,2,5,12-15,17H2,1H3
InChIKeyKGYCGUCXXITJRK-UHFFFAOYSA-N
XLogP4.19
TPSA69.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 86969739
ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate
CID 8542010
ethyl 3-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 9131219
ethyl 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8587280
ethyl 3-[[4-(5-carbamoylfuran-2-yl)sulfonylpiperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 55852148
ethyl 3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate
CID 56542808
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16520042
ethyl 3-[[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 34929643
ethyl 3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1-benzofuran-2-carboxylate
CID 47010837
ethyl 3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 33228357
4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one
CID 23004569
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(4-cyanophenyl)-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[4-(4-cyanophenyl)-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate (CID 55849937) is ethyl 3-[[4-(4-cyanophenyl)-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-(4-cyanophenyl)-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-(4-cyanophenyl)-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1CN1CCCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of ethyl 3-[[4-(4-cyanophenyl)-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate?
The InChIKey is KGYCGUCXXITJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-2-29-24(28)23-21(20-6-3-4-7-22(20)30-23)17-26-12-5-13-27(15-14-26)19-10-8-18(16-25)9-11-19/h3-4,6-11H,2,5,12-15,17H2,1H3.
What are the key properties of ethyl 3-[[4-(4-cyanophenyl)-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[4-(4-cyanophenyl)-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(4-cyanophenyl)-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 55849937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).