methyl 5-[(1-cyclohexylpropylamino)methyl]-2-methylfuran-3-carboxylate

C17H27NO3 — CID 62406987

IUPACmethyl 5-[(1-cyclohexylpropylamino)methyl]-2-methylfuran-3-carboxylate
SMILESCCC(NCc1cc(C(=O)OC)c(C)o1)C1CCCCC1
InChIInChI=1S/C17H27NO3/c1-4-16(13-8-6-5-7-9-13)18-11-14-10-15(12(2)21-14)17(19)20-3/h10,13,16,18H,4-9,11H2,1-3H3
InChIKeyAQDBVQISUUMDAO-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.82
Rot. Bonds6

About methyl 5-[(1-cyclohexylpropylamino)methyl]-2-methylfuran-3-carboxylate

methyl 5-[(1-cyclohexylpropylamino)methyl]-2-methylfuran-3-carboxylate (PubChem CID 62406987) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl 5-[(1-cyclohexylpropylamino)methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1-cyclohexylpropylamino)methyl]-2-methylfuran-3-carboxylate
PubChem CID62406987
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl 5-[(1-cyclohexylpropylamino)methyl]-2-methylfuran-3-carboxylate
SMILESCCC(NCc1cc(C(=O)OC)c(C)o1)C1CCCCC1
InChIInChI=1S/C17H27NO3/c1-4-16(13-8-6-5-7-9-13)18-11-14-10-15(12(2)21-14)17(19)20-3/h10,13,16,18H,4-9,11H2,1-3H3
InChIKeyAQDBVQISUUMDAO-UHFFFAOYSA-N
XLogP3.82
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(1-cyclobutylethylamino)methyl]-2-methylfuran-3-carboxylate
CID 115908711
methyl 5-[(1-cyclopropylethylamino)methyl]-2-methylfuran-3-carboxylate
CID 43231961
methyl 2-[(1-cyclohexylpropylamino)methyl]benzoate
CID 62406452
5-[(1-cyclohexylethylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 103249941
methyl 5-[[(2-hydroxycyclohexyl)methylamino]methyl]-2-methylfuran-3-carboxylate
CID 64929855
methyl 5-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-2-methylfuran-3-carboxylate
CID 114985528
methyl 5-[[cyclohexyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 39903877
methyl 2-methyl-5-[[(2-methylcyclopentyl)amino]methyl]furan-3-carboxylate
CID 63278183
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
methyl 2-methyl-5-[[(1-methylpyrrolidin-3-yl)amino]methyl]furan-3-carboxylate
CID 54950173
methyl 5-(2-aminobutyl)-2-methylfuran-3-carboxylate
CID 170888841
methyl 2-methyl-5-[(3-methylpentan-3-ylamino)methyl]furan-3-carboxylate
CID 113253716

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-cyclohexylpropylamino)methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(1-cyclohexylpropylamino)methyl]-2-methylfuran-3-carboxylate (CID 62406987) is methyl 5-[(1-cyclohexylpropylamino)methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(1-cyclohexylpropylamino)methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(1-cyclohexylpropylamino)methyl]-2-methylfuran-3-carboxylate is CCC(NCc1cc(C(=O)OC)c(C)o1)C1CCCCC1.
What is the InChIKey of methyl 5-[(1-cyclohexylpropylamino)methyl]-2-methylfuran-3-carboxylate?
The InChIKey is AQDBVQISUUMDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-4-16(13-8-6-5-7-9-13)18-11-14-10-15(12(2)21-14)17(19)20-3/h10,13,16,18H,4-9,11H2,1-3H3.
What are the key properties of methyl 5-[(1-cyclohexylpropylamino)methyl]-2-methylfuran-3-carboxylate?
methyl 5-[(1-cyclohexylpropylamino)methyl]-2-methylfuran-3-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-cyclohexylpropylamino)methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 62406987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).