6-[ethyl(oxan-4-yl)amino]-3,5-dimethyl-1-benzofuran-2-carbaldehyde

C18H23NO3 — CID 150942945

IUPAC6-[ethyl(oxan-4-yl)amino]-3,5-dimethyl-1-benzofuran-2-carbaldehyde
SMILESCCN(c1cc2oc(C=O)c(C)c2cc1C)C1CCOCC1
InChIInChI=1S/C18H23NO3/c1-4-19(14-5-7-21-8-6-14)16-10-17-15(9-12(16)2)13(3)18(11-20)22-17/h9-11,14H,4-8H2,1-3H3
InChIKeyLILADEXCBZBNQG-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.87
Rot. Bonds4

About 6-[ethyl(oxan-4-yl)amino]-3,5-dimethyl-1-benzofuran-2-carbaldehyde

6-[ethyl(oxan-4-yl)amino]-3,5-dimethyl-1-benzofuran-2-carbaldehyde (PubChem CID 150942945) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 6-[ethyl(oxan-4-yl)amino]-3,5-dimethyl-1-benzofuran-2-carbaldehyde.

Molecular Properties

Compound Name6-[ethyl(oxan-4-yl)amino]-3,5-dimethyl-1-benzofuran-2-carbaldehyde
PubChem CID150942945
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name6-[ethyl(oxan-4-yl)amino]-3,5-dimethyl-1-benzofuran-2-carbaldehyde
SMILESCCN(c1cc2oc(C=O)c(C)c2cc1C)C1CCOCC1
InChIInChI=1S/C18H23NO3/c1-4-19(14-5-7-21-8-6-14)16-10-17-15(9-12(16)2)13(3)18(11-20)22-17/h9-11,14H,4-8H2,1-3H3
InChIKeyLILADEXCBZBNQG-UHFFFAOYSA-N
XLogP3.87
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 144610773
CID 144610773
2-[ethyl(oxan-4-yl)amino]-5-methylpyridine-3-carbaldehyde
CID 118880411
1-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]ethanone
CID 129108651
ethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
CID 90273001
methyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate
CID 158612790
5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(morpholin-4-ylmethyl)-1-benzofuran-4-carboxylic acid
CID 135332288
4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylic acid
CID 141422273
3-[[[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]methoxymethylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 155083954
5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid
CID 156784024
N-ethyl-N-[2-ethyl-5-(piperidin-1-ylmethyl)phenyl]oxan-4-amine
CID 142472240
methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)-1-benzofuran-4-carboxylate
CID 135332325
6-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-carboxamide
CID 176519784

Frequently Asked Questions

What is the IUPAC name of 6-[ethyl(oxan-4-yl)amino]-3,5-dimethyl-1-benzofuran-2-carbaldehyde?
The IUPAC name of 6-[ethyl(oxan-4-yl)amino]-3,5-dimethyl-1-benzofuran-2-carbaldehyde (CID 150942945) is 6-[ethyl(oxan-4-yl)amino]-3,5-dimethyl-1-benzofuran-2-carbaldehyde.
What is the SMILES notation for 6-[ethyl(oxan-4-yl)amino]-3,5-dimethyl-1-benzofuran-2-carbaldehyde?
The canonical SMILES for 6-[ethyl(oxan-4-yl)amino]-3,5-dimethyl-1-benzofuran-2-carbaldehyde is CCN(c1cc2oc(C=O)c(C)c2cc1C)C1CCOCC1.
What is the InChIKey of 6-[ethyl(oxan-4-yl)amino]-3,5-dimethyl-1-benzofuran-2-carbaldehyde?
The InChIKey is LILADEXCBZBNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-4-19(14-5-7-21-8-6-14)16-10-17-15(9-12(16)2)13(3)18(11-20)22-17/h9-11,14H,4-8H2,1-3H3.
What are the key properties of 6-[ethyl(oxan-4-yl)amino]-3,5-dimethyl-1-benzofuran-2-carbaldehyde?
6-[ethyl(oxan-4-yl)amino]-3,5-dimethyl-1-benzofuran-2-carbaldehyde has a molecular weight of 301.39 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[ethyl(oxan-4-yl)amino]-3,5-dimethyl-1-benzofuran-2-carbaldehyde is sourced from PubChem (CID 150942945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).