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

C29H37N3O4 — CID 66778821

IUPACethyl 3-[[4-[[(5-amino-3-methyl-1-benzofuran-2-yl)-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)c1ccc(NC(c2oc3ccc(N)cc3c2C)C2CCCCC2)cc1
InChIInChI=1S/C29H37N3O4/c1-4-35-26(33)16-17-32(3)29(34)21-10-13-23(14-11-21)31-27(20-8-6-5-7-9-20)28-19(2)24-18-22(30)12-15-25(24)36-28/h10-15,18,20,27,31H,4-9,16-17,30H2,1-3H3
InChIKeyIMBLJWDEHRSHMF-UHFFFAOYSA-N
MW491.63 g/mol
LogP6.08
Rot. Bonds9

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

ethyl 3-[[4-[[(5-amino-3-methyl-1-benzofuran-2-yl)-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoate (PubChem CID 66778821) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is ethyl 3-[[4-[[(5-amino-3-methyl-1-benzofuran-2-yl)-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[(5-amino-3-methyl-1-benzofuran-2-yl)-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoate
PubChem CID66778821
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Nameethyl 3-[[4-[[(5-amino-3-methyl-1-benzofuran-2-yl)-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)c1ccc(NC(c2oc3ccc(N)cc3c2C)C2CCCCC2)cc1
InChIInChI=1S/C29H37N3O4/c1-4-35-26(33)16-17-32(3)29(34)21-10-13-23(14-11-21)31-27(20-8-6-5-7-9-20)28-19(2)24-18-22(30)12-15-25(24)36-28/h10-15,18,20,27,31H,4-9,16-17,30H2,1-3H3
InChIKeyIMBLJWDEHRSHMF-UHFFFAOYSA-N
XLogP6.08
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[(5-amino-3-methyl-1-benzofuran-2-yl)-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoate?
The IUPAC name of ethyl 3-[[4-[[(5-amino-3-methyl-1-benzofuran-2-yl)-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoate (CID 66778821) is ethyl 3-[[4-[[(5-amino-3-methyl-1-benzofuran-2-yl)-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[[(5-amino-3-methyl-1-benzofuran-2-yl)-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoate?
The canonical SMILES for ethyl 3-[[4-[[(5-amino-3-methyl-1-benzofuran-2-yl)-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoate is CCOC(=O)CCN(C)C(=O)c1ccc(NC(c2oc3ccc(N)cc3c2C)C2CCCCC2)cc1.
What is the InChIKey of ethyl 3-[[4-[[(5-amino-3-methyl-1-benzofuran-2-yl)-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoate?
The InChIKey is IMBLJWDEHRSHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-4-35-26(33)16-17-32(3)29(34)21-10-13-23(14-11-21)31-27(20-8-6-5-7-9-20)28-19(2)24-18-22(30)12-15-25(24)36-28/h10-15,18,20,27,31H,4-9,16-17,30H2,1-3H3.
What are the key properties of ethyl 3-[[4-[[(5-amino-3-methyl-1-benzofuran-2-yl)-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoate?
ethyl 3-[[4-[[(5-amino-3-methyl-1-benzofuran-2-yl)-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoate has a molecular weight of 491.63 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[(5-amino-3-methyl-1-benzofuran-2-yl)-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoate is sourced from PubChem (CID 66778821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).