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'}

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

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Launch Full Analysis

Related Compounds

ethyl 3-[[4-[[cyclohexyl-[5-[2-methoxyethyl(methyl)amino]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
CID 66777783
ethyl 3-[[4-[[cyclohexyl-[5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
CID 66778108
fluoro 3-[[4-[[cyclohexyl-(3-methyl-5-phenylmethoxy-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoate
CID 143859259
3-[[4-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 66777368
3-[[4-[[cyclohexyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoic acid
CID 68629306
ethyl 3-[[4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
CID 66778557
ethyl 3-[[4-[[cyclohexyl-(6-methoxy-1-methylbenzimidazol-2-yl)methyl]amino]benzoyl]-methylamino]propanoate
CID 66779051
ethyl 3-[[4-[[cyclohexyl-(3-methylfuro[3,2-b]pyridin-2-yl)methyl]amino]benzoyl]amino]propanoate
CID 66777166
fluoro 3-[[6-[[cyclohexyl-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]pyridine-3-carbonyl]-methylamino]propanoate
CID 143859256
ethyl 3-[[4-[[1-(4-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate
CID 66778829
fluoro 3-[[4-[[cyclohexyl-[5-[(2-fluoro-4-pyridinyl)methoxy]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]amino]propanoate
CID 143859362
N-[cyclopentyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methylaniline
CID 143859293

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).