4-[5-[[butan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol

C21H33NO2S — CID 46015945

IUPAC4-[5-[[butan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol
SMILESCCCC(O)(CCC)c1ccc(CN(Cc2cccs2)C(C)CC)o1
InChIInChI=1S/C21H33NO2S/c1-5-12-21(23,13-6-2)20-11-10-18(24-20)15-22(17(4)7-3)16-19-9-8-14-25-19/h8-11,14,17,23H,5-7,12-13,15-16H2,1-4H3
InChIKeyNZXPVAIJXIVGNI-UHFFFAOYSA-N
MW363.57 g/mol
LogP5.93
Rot. Bonds11

About 4-[5-[[butan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol

4-[5-[[butan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol (PubChem CID 46015945) has the molecular formula C21H33NO2S and a molecular weight of 363.57 g/mol. Its IUPAC name is 4-[5-[[butan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol.

Molecular Properties

Compound Name4-[5-[[butan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol
PubChem CID46015945
Molecular FormulaC21H33NO2S
Molecular Weight363.57 g/mol
Exact Mass363.22
IUPAC Name4-[5-[[butan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol
SMILESCCCC(O)(CCC)c1ccc(CN(Cc2cccs2)C(C)CC)o1
InChIInChI=1S/C21H33NO2S/c1-5-12-21(23,13-6-2)20-11-10-18(24-20)15-22(17(4)7-3)16-19-9-8-14-25-19/h8-11,14,17,23H,5-7,12-13,15-16H2,1-4H3
InChIKeyNZXPVAIJXIVGNI-UHFFFAOYSA-N
XLogP5.93
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.57
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-[[butan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol with MolForge

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Related Compounds

5-[5-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)methyl]amino]methyl]furan-2-yl]nona-1,8-dien-5-ol
CID 93187587
2-[butan-2-yl(thiophen-2-ylmethyl)amino]acetic acid
CID 60833114
4-(2-thiophen-2-ylethyl)heptan-4-ol
CID 114865888
N'-[(2R)-butan-2-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 92864149
2-amino-2-methyl-N-propan-2-yl-N-(thiophen-2-ylmethyl)pentanamide
CID 54946833
2-[pentan-3-yl(thiophen-2-ylmethyl)amino]ethanol
CID 62016059
[5-[[(2-fluorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-dithiophen-2-ylmethanol
CID 46017550
2-methyl-N,N'-di(propan-2-yl)-2-propyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 63492986
2-N-ethyl-1-N-methyl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 62463283
2-[3-(chloromethyl)-3-methylhexyl]thiophene
CID 66034465
(2S)-1-[propan-2-yl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 106932766
N,N',2-trimethyl-2-propyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 55051533

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[butan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol?
The IUPAC name of 4-[5-[[butan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol (CID 46015945) is 4-[5-[[butan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol.
What is the SMILES notation for 4-[5-[[butan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol?
The canonical SMILES for 4-[5-[[butan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol is CCCC(O)(CCC)c1ccc(CN(Cc2cccs2)C(C)CC)o1.
What is the InChIKey of 4-[5-[[butan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol?
The InChIKey is NZXPVAIJXIVGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2S/c1-5-12-21(23,13-6-2)20-11-10-18(24-20)15-22(17(4)7-3)16-19-9-8-14-25-19/h8-11,14,17,23H,5-7,12-13,15-16H2,1-4H3.
What are the key properties of 4-[5-[[butan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol?
4-[5-[[butan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol has a molecular weight of 363.57 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[butan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol is sourced from PubChem (CID 46015945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).