ethyl 3-[[4-[[cyclohexyl-[5-[2-methoxyethyl(methyl)amino]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate

C33H45N3O5 — CID 66777783

IUPACethyl 3-[[4-[[cyclohexyl-[5-[2-methoxyethyl(methyl)amino]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)c1ccc(NC(c2oc3ccc(N(C)CCOC)cc3c2C)C2CCCCC2)cc1
InChIInChI=1S/C33H45N3O5/c1-6-40-30(37)18-19-36(4)33(38)25-12-14-26(15-13-25)34-31(24-10-8-7-9-11-24)32-23(2)28-22-27(16-17-29(28)41-32)35(3)20-21-39-5/h12-17,22,24,31,34H,6-11,18-21H2,1-5H3
InChIKeyHSNIFQDMFGVICW-UHFFFAOYSA-N
MW563.74 g/mol
LogP6.58
Rot. Bonds13

About ethyl 3-[[4-[[cyclohexyl-[5-[2-methoxyethyl(methyl)amino]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate

ethyl 3-[[4-[[cyclohexyl-[5-[2-methoxyethyl(methyl)amino]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate (PubChem CID 66777783) has the molecular formula C33H45N3O5 and a molecular weight of 563.74 g/mol. Its IUPAC name is ethyl 3-[[4-[[cyclohexyl-[5-[2-methoxyethyl(methyl)amino]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[cyclohexyl-[5-[2-methoxyethyl(methyl)amino]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
PubChem CID66777783
Molecular FormulaC33H45N3O5
Molecular Weight563.74 g/mol
Exact Mass563.34
IUPAC Nameethyl 3-[[4-[[cyclohexyl-[5-[2-methoxyethyl(methyl)amino]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)c1ccc(NC(c2oc3ccc(N(C)CCOC)cc3c2C)C2CCCCC2)cc1
InChIInChI=1S/C33H45N3O5/c1-6-40-30(37)18-19-36(4)33(38)25-12-14-26(15-13-25)34-31(24-10-8-7-9-11-24)32-23(2)28-22-27(16-17-29(28)41-32)35(3)20-21-39-5/h12-17,22,24,31,34H,6-11,18-21H2,1-5H3
InChIKeyHSNIFQDMFGVICW-UHFFFAOYSA-N
XLogP6.58
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[cyclohexyl-[5-[2-methoxyethyl(methyl)amino]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate?
The IUPAC name of ethyl 3-[[4-[[cyclohexyl-[5-[2-methoxyethyl(methyl)amino]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate (CID 66777783) is ethyl 3-[[4-[[cyclohexyl-[5-[2-methoxyethyl(methyl)amino]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[[cyclohexyl-[5-[2-methoxyethyl(methyl)amino]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate?
The canonical SMILES for ethyl 3-[[4-[[cyclohexyl-[5-[2-methoxyethyl(methyl)amino]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate is CCOC(=O)CCN(C)C(=O)c1ccc(NC(c2oc3ccc(N(C)CCOC)cc3c2C)C2CCCCC2)cc1.
What is the InChIKey of ethyl 3-[[4-[[cyclohexyl-[5-[2-methoxyethyl(methyl)amino]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate?
The InChIKey is HSNIFQDMFGVICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O5/c1-6-40-30(37)18-19-36(4)33(38)25-12-14-26(15-13-25)34-31(24-10-8-7-9-11-24)32-23(2)28-22-27(16-17-29(28)41-32)35(3)20-21-39-5/h12-17,22,24,31,34H,6-11,18-21H2,1-5H3.
What are the key properties of ethyl 3-[[4-[[cyclohexyl-[5-[2-methoxyethyl(methyl)amino]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate?
ethyl 3-[[4-[[cyclohexyl-[5-[2-methoxyethyl(methyl)amino]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate has a molecular weight of 563.74 g/mol, XLogP of 6.58, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[cyclohexyl-[5-[2-methoxyethyl(methyl)amino]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate is sourced from PubChem (CID 66777783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).