methyl 7-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]heptanoate

C16H26N2O4 — CID 86993788

IUPACmethyl 7-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)NC(C)c1ccc(C)o1
InChIInChI=1S/C16H26N2O4/c1-12-9-10-14(22-12)13(2)18-16(20)17-11-7-5-4-6-8-15(19)21-3/h9-10,13H,4-8,11H2,1-3H3,(H2,17,18,20)
InChIKeyJESCASPMCCQLMC-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.07
Rot. Bonds9

About methyl 7-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]heptanoate

methyl 7-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]heptanoate (PubChem CID 86993788) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl 7-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]heptanoate
PubChem CID86993788
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Namemethyl 7-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)NC(C)c1ccc(C)o1
InChIInChI=1S/C16H26N2O4/c1-12-9-10-14(22-12)13(2)18-16(20)17-11-7-5-4-6-8-15(19)21-3/h9-10,13H,4-8,11H2,1-3H3,(H2,17,18,20)
InChIKeyJESCASPMCCQLMC-UHFFFAOYSA-N
XLogP3.07
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(5-methylfuran-2-carbonyl)amino]hexanoate
CID 43404643
1-[3-[cyclohexyl(methyl)amino]propyl]-3-[1-(5-methylfuran-2-yl)ethyl]urea
CID 86993780
2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]acetic acid
CID 61479193
ethyl N-[3-[[(1S)-1-(5-methylfuran-2-yl)ethyl]amino]-3-oxopropyl]carbamate
CID 38468933
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 94027153
1-[3-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]propyl]piperidine-4-carboxamide
CID 71895053
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[2-(pyridin-2-ylamino)ethyl]urea
CID 94026735
methyl 2-methyl-5-[[1-(5-methylfuran-2-yl)ethylcarbamoylamino]methyl]furan-3-carboxylate
CID 51081982
ethyl 4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoate
CID 60660991
methyl 6-(2-acetamidopropanoylamino)hexanoate
CID 43404542
2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]propanoic acid
CID 54958457
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]urea
CID 51116321

Frequently Asked Questions

What is the IUPAC name of methyl 7-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]heptanoate?
The IUPAC name of methyl 7-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]heptanoate (CID 86993788) is methyl 7-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]heptanoate.
What is the SMILES notation for methyl 7-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]heptanoate?
The canonical SMILES for methyl 7-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]heptanoate is COC(=O)CCCCCCNC(=O)NC(C)c1ccc(C)o1.
What is the InChIKey of methyl 7-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]heptanoate?
The InChIKey is JESCASPMCCQLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-12-9-10-14(22-12)13(2)18-16(20)17-11-7-5-4-6-8-15(19)21-3/h9-10,13H,4-8,11H2,1-3H3,(H2,17,18,20).
What are the key properties of methyl 7-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]heptanoate?
methyl 7-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]heptanoate has a molecular weight of 310.39 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]heptanoate is sourced from PubChem (CID 86993788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).