5-[[bis(prop-2-enyl)amino]methyl]-3,7-dimethyl-1-benzofuran-2-carboxylic acid

C18H21NO3 — CID 82187577

IUPAC5-[[bis(prop-2-enyl)amino]methyl]-3,7-dimethyl-1-benzofuran-2-carboxylic acid
SMILESC=CCN(CC=C)Cc1cc(C)c2oc(C(=O)O)c(C)c2c1
InChIInChI=1S/C18H21NO3/c1-5-7-19(8-6-2)11-14-9-12(3)16-15(10-14)13(4)17(22-16)18(20)21/h5-6,9-10H,1-2,7-8,11H2,3-4H3,(H,20,21)
InChIKeyULDPTXRPLSTSGV-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.92
Rot. Bonds7

About 5-[[bis(prop-2-enyl)amino]methyl]-3,7-dimethyl-1-benzofuran-2-carboxylic acid

5-[[bis(prop-2-enyl)amino]methyl]-3,7-dimethyl-1-benzofuran-2-carboxylic acid (PubChem CID 82187577) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 5-[[bis(prop-2-enyl)amino]methyl]-3,7-dimethyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[bis(prop-2-enyl)amino]methyl]-3,7-dimethyl-1-benzofuran-2-carboxylic acid
PubChem CID82187577
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name5-[[bis(prop-2-enyl)amino]methyl]-3,7-dimethyl-1-benzofuran-2-carboxylic acid
SMILESC=CCN(CC=C)Cc1cc(C)c2oc(C(=O)O)c(C)c2c1
InChIInChI=1S/C18H21NO3/c1-5-7-19(8-6-2)11-14-9-12(3)16-15(10-14)13(4)17(22-16)18(20)21/h5-6,9-10H,1-2,7-8,11H2,3-4H3,(H,20,21)
InChIKeyULDPTXRPLSTSGV-UHFFFAOYSA-N
XLogP3.92
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 82187586
5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-7-propan-2-yl-1-benzofuran-2-carboxylic acid
CID 82187595
7-ethyl-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187594
7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187612
N-[[5-(ethylaminomethyl)-4-methylfuran-2-yl]methyl]-N-prop-2-enylprop-2-en-1-amine
CID 62439896
7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187611
1-(3,5,7-trimethyl-1-benzofuran-2-yl)ethanone
CID 43155116
7-fluoro-3-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 82187610
N-[(5-methylfuran-2-yl)methyl]-N-prop-2-enylprop-2-en-1-amine
CID 51362686
5-[[bis(2-methylpropyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 61377893
2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid
CID 79277476
2-[1,2-oxazol-4-ylmethyl(prop-2-enyl)amino]acetic acid
CID 79276600

Frequently Asked Questions

What is the IUPAC name of 5-[[bis(prop-2-enyl)amino]methyl]-3,7-dimethyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[[bis(prop-2-enyl)amino]methyl]-3,7-dimethyl-1-benzofuran-2-carboxylic acid (CID 82187577) is 5-[[bis(prop-2-enyl)amino]methyl]-3,7-dimethyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[[bis(prop-2-enyl)amino]methyl]-3,7-dimethyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[[bis(prop-2-enyl)amino]methyl]-3,7-dimethyl-1-benzofuran-2-carboxylic acid is C=CCN(CC=C)Cc1cc(C)c2oc(C(=O)O)c(C)c2c1.
What is the InChIKey of 5-[[bis(prop-2-enyl)amino]methyl]-3,7-dimethyl-1-benzofuran-2-carboxylic acid?
The InChIKey is ULDPTXRPLSTSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-5-7-19(8-6-2)11-14-9-12(3)16-15(10-14)13(4)17(22-16)18(20)21/h5-6,9-10H,1-2,7-8,11H2,3-4H3,(H,20,21).
What are the key properties of 5-[[bis(prop-2-enyl)amino]methyl]-3,7-dimethyl-1-benzofuran-2-carboxylic acid?
5-[[bis(prop-2-enyl)amino]methyl]-3,7-dimethyl-1-benzofuran-2-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[bis(prop-2-enyl)amino]methyl]-3,7-dimethyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 82187577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).