methyl 5-[[N-(3-hydroxypropyl)anilino]methyl]-3-methylfuran-2-carboxylate

C17H21NO4 — CID 111859973

IUPACmethyl 5-[[N-(3-hydroxypropyl)anilino]methyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CN(CCCO)c2ccccc2)cc1C
InChIInChI=1S/C17H21NO4/c1-13-11-15(22-16(13)17(20)21-2)12-18(9-6-10-19)14-7-4-3-5-8-14/h3-5,7-8,11,19H,6,9-10,12H2,1-2H3
InChIKeyHTTJBMPMRUXXHG-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.76
Rot. Bonds7

About methyl 5-[[N-(3-hydroxypropyl)anilino]methyl]-3-methylfuran-2-carboxylate

methyl 5-[[N-(3-hydroxypropyl)anilino]methyl]-3-methylfuran-2-carboxylate (PubChem CID 111859973) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 5-[[N-(3-hydroxypropyl)anilino]methyl]-3-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[N-(3-hydroxypropyl)anilino]methyl]-3-methylfuran-2-carboxylate
PubChem CID111859973
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl 5-[[N-(3-hydroxypropyl)anilino]methyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CN(CCCO)c2ccccc2)cc1C
InChIInChI=1S/C17H21NO4/c1-13-11-15(22-16(13)17(20)21-2)12-18(9-6-10-19)14-7-4-3-5-8-14/h3-5,7-8,11,19H,6,9-10,12H2,1-2H3
InChIKeyHTTJBMPMRUXXHG-UHFFFAOYSA-N
XLogP2.76
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[[ethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate
CID 60762881
methyl 5-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate
CID 107485669
2-[N-(3-hydroxypropyl)anilino]-N-propylacetamide
CID 111859978
2-[1-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441726
methyl 3-methyl-5-[[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]methyl]furan-2-carboxylate
CID 33196612
methyl 5-[(N-(4-fluorophenyl)sulfonyl-2-methoxyanilino)methyl]-3-methylfuran-2-carboxylate
CID 38829000
methyl 5-[(4-methoxycarbonyl-N-(4-methylphenyl)sulfonylanilino)methyl]-3-methylfuran-2-carboxylate
CID 38830145
methyl 5-[[(E)-(1-amino-2-phenylethylidene)amino]oxymethyl]-3-methylfuran-2-carboxylate
CID 60548216
(2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid
CID 61141253
5-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylfuran-2-carbohydrazide
CID 107206516
3-[N-[(2-chlorophenyl)methyl]anilino]propan-1-ol;hydrochloride
CID 21414515
3-(N-propylanilino)propan-1-ol
CID 101291000

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N-(3-hydroxypropyl)anilino]methyl]-3-methylfuran-2-carboxylate?
The IUPAC name of methyl 5-[[N-(3-hydroxypropyl)anilino]methyl]-3-methylfuran-2-carboxylate (CID 111859973) is methyl 5-[[N-(3-hydroxypropyl)anilino]methyl]-3-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-[[N-(3-hydroxypropyl)anilino]methyl]-3-methylfuran-2-carboxylate?
The canonical SMILES for methyl 5-[[N-(3-hydroxypropyl)anilino]methyl]-3-methylfuran-2-carboxylate is COC(=O)c1oc(CN(CCCO)c2ccccc2)cc1C.
What is the InChIKey of methyl 5-[[N-(3-hydroxypropyl)anilino]methyl]-3-methylfuran-2-carboxylate?
The InChIKey is HTTJBMPMRUXXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-13-11-15(22-16(13)17(20)21-2)12-18(9-6-10-19)14-7-4-3-5-8-14/h3-5,7-8,11,19H,6,9-10,12H2,1-2H3.
What are the key properties of methyl 5-[[N-(3-hydroxypropyl)anilino]methyl]-3-methylfuran-2-carboxylate?
methyl 5-[[N-(3-hydroxypropyl)anilino]methyl]-3-methylfuran-2-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N-(3-hydroxypropyl)anilino]methyl]-3-methylfuran-2-carboxylate is sourced from PubChem (CID 111859973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).