ethyl 4-[3-(2-methylpropylamino)propoxy]-3-propyl-1-benzofuran-2-carboxylate

C21H31NO4 — CID 57151671

IUPACethyl 4-[3-(2-methylpropylamino)propoxy]-3-propyl-1-benzofuran-2-carboxylate
SMILESCCCc1c(C(=O)OCC)oc2cccc(OCCCNCC(C)C)c12
InChIInChI=1S/C21H31NO4/c1-5-9-16-19-17(25-13-8-12-22-14-15(3)4)10-7-11-18(19)26-20(16)21(23)24-6-2/h7,10-11,15,22H,5-6,8-9,12-14H2,1-4H3
InChIKeyXNTZTSVFGZIGCQ-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.58
Rot. Bonds11

About ethyl 4-[3-(2-methylpropylamino)propoxy]-3-propyl-1-benzofuran-2-carboxylate

ethyl 4-[3-(2-methylpropylamino)propoxy]-3-propyl-1-benzofuran-2-carboxylate (PubChem CID 57151671) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is ethyl 4-[3-(2-methylpropylamino)propoxy]-3-propyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-methylpropylamino)propoxy]-3-propyl-1-benzofuran-2-carboxylate
PubChem CID57151671
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nameethyl 4-[3-(2-methylpropylamino)propoxy]-3-propyl-1-benzofuran-2-carboxylate
SMILESCCCc1c(C(=O)OCC)oc2cccc(OCCCNCC(C)C)c12
InChIInChI=1S/C21H31NO4/c1-5-9-16-19-17(25-13-8-12-22-14-15(3)4)10-7-11-18(19)26-20(16)21(23)24-6-2/h7,10-11,15,22H,5-6,8-9,12-14H2,1-4H3
InChIKeyXNTZTSVFGZIGCQ-UHFFFAOYSA-N
XLogP4.58
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate
CID 510561
ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate
CID 68714486
ethyl 4-[3-(diaminomethylideneamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride
CID 68655867
N-[2-(2-ethoxyphenoxy)ethyl]-2-methylpropan-1-amine
CID 62454697
3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid
CID 22615056
ethyl 2-methyl-3-[4-(propylamino)butoxy]benzoate
CID 118030639
ethyl 4-[3-[ethyl(pyridin-3-yl)amino]propoxy]-3-methyl-1-benzofuran-2-carboxylate
CID 57004696
ethyl 3-ethyl-4-oxochromene-2-carboxylate
CID 142682858
2-methyl-N-[3-(4-propoxyphenoxy)propyl]propan-1-amine
CID 62485131
2-methyl-N-[2-(3-propylphenyl)ethyl]propan-1-amine
CID 116545559
ethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate
CID 68656626
ethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)peroxy]-2-hydroxypropyl]-3-methyl-1-benzofuran-2-carboxylate
CID 21156197

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-methylpropylamino)propoxy]-3-propyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 4-[3-(2-methylpropylamino)propoxy]-3-propyl-1-benzofuran-2-carboxylate (CID 57151671) is ethyl 4-[3-(2-methylpropylamino)propoxy]-3-propyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-methylpropylamino)propoxy]-3-propyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-methylpropylamino)propoxy]-3-propyl-1-benzofuran-2-carboxylate is CCCc1c(C(=O)OCC)oc2cccc(OCCCNCC(C)C)c12.
What is the InChIKey of ethyl 4-[3-(2-methylpropylamino)propoxy]-3-propyl-1-benzofuran-2-carboxylate?
The InChIKey is XNTZTSVFGZIGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-5-9-16-19-17(25-13-8-12-22-14-15(3)4)10-7-11-18(19)26-20(16)21(23)24-6-2/h7,10-11,15,22H,5-6,8-9,12-14H2,1-4H3.
What are the key properties of ethyl 4-[3-(2-methylpropylamino)propoxy]-3-propyl-1-benzofuran-2-carboxylate?
ethyl 4-[3-(2-methylpropylamino)propoxy]-3-propyl-1-benzofuran-2-carboxylate has a molecular weight of 361.48 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-methylpropylamino)propoxy]-3-propyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 57151671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).